| CAS Number | 1668565-74-9 |
| Catalog Number | AG00ATH7(AGN-PC-0WNHDU) |
| Chemical Name | IDO-IN-2 |
| IUPAC Name | 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea |
| InChI | InChI=1S/C29H35N7O/c1-19(2)17-36(18-20(3)4)27-15-12-22(24-8-6-7-9-25(24)28-32-34-35-33-28)16-26(27)31-29(37)30-23-13-10-21(5)11-14-23/h6-16,19-20H,17-18H2,1-5H3,(H2,30,31,37)(H,32,33,34,35) |
| InChI Key | CJNMMPAEIYFQIJ-UHFFFAOYSA-N |
| MDL Number | MFCD30728441 |
| Molecular Formula | C29H35N7O |
| Molecular Weight | 497.6345 |
| SMILES | O=C(NC1=CC=C(C)C=C1)NC2=CC(C3=CC=CC=C3C4=NNN=N4)=CC=C2N(CC(C)C)CC(C)C |
| Synonyms | IDO-IN-2,
1668565-74-9,
ido-inhibitor-1,
DO-IN-2,
SCHEMBL16538162,
CJNMMPAEIYFQIJ-UHFFFAOYSA-N,
BCP20804,
AKOS032945020,
CS-6165,
AK685633,
HY-100771,
1-(4-(Diisobutylamino)-2'-(1H-tetrazol-5-yl)biphenyl-3-yl)-3-p-tolylurea,
IDO inhibitor 1,
IDO-IN2,
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| Complexity | 686 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 497.29g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 37 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 497.647g/mol |
| Monoisotopic Mass | 497.29g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 98.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 6.5 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number