| CAS Number | 1190379-70-4 |
| Catalog Number | AG000I41(AGN-PC-0CT66O) |
| Chemical Name | Cyclobutanecarboxamide, N-[3-[[5-cyclopropyl-2-[(1,2,3,4-tetrahydro-2-methyl-6-isoquinolinyl)amino]-4-pyrimidinyl]amino]propyl]- |
| IUPAC Name | N-[3-[[5-cyclopropyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide |
| InChI | InChI=1S/C25H34N6O/c1-31-13-10-19-14-21(9-8-20(19)16-31)29-25-28-15-22(17-6-7-17)23(30-25)26-11-3-12-27-24(32)18-4-2-5-18/h8-9,14-15,17-18H,2-7,10-13,16H2,1H3,(H,27,32)(H2,26,28,29,30) |
| InChI Key | KKISLZKMBSCLSS-UHFFFAOYSA-N |
| MDL Number | MFCD30533276 |
| Molecular Formula | C25H34N6O |
| Molecular Weight | 434.5771 |
| SMILES | CN(C1)CCC2=C1C=CC(NC3=NC=C(C4CC4)C(NCCCNC(C5CCC5)=O)=N3)=C2 |
| Synonyms | MRT68921,
1190379-70-4,
MRT68921 HCl,
SCHEMBL13431972,
BCP17106,
MRT 68921,
MRT-68921,
ZINC144077884,
CS-6227,
HY-100006,
Cyclobutanecarboxamide, N-[3-[[5-cyclopropyl-2-[(1,2,3,4-tetrahydro-2-methyl-6-isoquinolinyl)amino]-4-pyrimidinyl]amino]propyl]-,
HVH,
MRT67307,
~{N}-[3-[[5-cyclopropyl-2-[(2-methyl-3,4-dihydro-1~{H}-isoquinolin-6-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide,
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| Complexity | 624 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 434.279g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 434.588g/mol |
| Monoisotopic Mass | 434.279g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 82.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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