| CAS Number | 1429882-07-4 |
| Catalog Number | AG01EO8X(AGN-PC-0WNGUO) |
| Chemical Name | trans-4-[2-[(2-Cyclopropylethyl)amino]-5-[4-[(4-methyl-1-piperazinyl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexanol |
| IUPAC Name | 4-[2-(2-cyclopropylethylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol |
| InChI | InChI=1S/C29H40N6O/c1-33-14-16-34(17-15-33)19-22-4-6-23(7-5-22)27-20-35(24-8-10-25(36)11-9-24)28-26(27)18-31-29(32-28)30-13-12-21-2-3-21/h4-7,18,20-21,24-25,36H,2-3,8-17,19H2,1H3,(H,30,31,32) |
| InChI Key | LBEJYFVJIPQSNX-UHFFFAOYSA-N |
| MDL Number | MFCD28502224 |
| Molecular Formula | C29H40N6O |
| Molecular Weight | 488.6675 |
| SMILES | C1(CC1)CCNC=1N=CC2=C(N1)N(C=C2C2=CC=C(C=C2)CN2CCN(CC2)C)[C@@H]2CC[C@H](CC2)O |
| Synonyms | MRX-2843,
UNC-2371A,
1429882-07-4,
CHEMBL3326007,
SCHEMBL14854108,
SCHEMBL17175579,
BDBM50055490,
MFCD28502224,
ZINC299829706,
CS-8117,
SB17283,
KS-0000064W,
AS-35252,
HY-101549,
A16958,
trans-(1R,4R)-4-(2-((2-cyclopropylethyl)amino)-5-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexanol,
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| Complexity | 681 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 488.326g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 36 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 488.68g/mol |
| Monoisotopic Mass | 488.326g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 69.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.2 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number