A1AHP
Summary
| Name: | N-{1-[(4R)-imidazo[1,5-a]pyrazin-8-yl]azetidin-3-yl}-N'-(2-{6-methyl-4-[(3R)-3-methyl-3-phenylpyrrolidin-1-yl]-2-oxopyridin-1(2H)-yl}ethyl)urea |
| Formula: | C29 H34 N8 O2 |
| Formal charge: | 0 |
| Formula weight: | 526.633 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{1-[(4R)-imidazo[1,5-a]pyrazin-8-yl]azetidin-3-yl}-N'-(2-{6-methyl-4-[(3R)-3-methyl-3-phenylpyrrolidin-1-yl]-2-oxopyridin-1(2H)-yl}ethyl)urea |
| OpenEye OEToolkits | 2.0.7 | 1-(1-imidazo[1,5-a]pyrazin-8-ylazetidin-3-yl)-3-[2-[2-methyl-4-[(3~{R})-3-methyl-3-phenyl-pyrrolidin-1-yl]-6-oxidanylidene-pyridin-1-yl]ethyl]urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC1(CCN(C1)C=1C=C(C)N(CCNC(=O)NC2CN(C2)c2nccn3cncc32)C(=O)C=1)c1ccccc1 |
| InChI | InChI | 1.06 | InChI=1S/C29H34N8O2/c1-21-14-24(34-11-8-29(2,19-34)22-6-4-3-5-7-22)15-26(38)37(21)13-10-32-28(39)33-23-17-36(18-23)27-25-16-30-20-35(25)12-9-31-27/h3-7,9,12,14-16,20,23H,8,10-11,13,17-19H2,1-2H3,(H2,32,33,39)/t29-/m0/s1 |
| InChIKey | InChI | 1.06 | QTUPWQPJYZPSTC-LJAQVGFWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=CC(=CC(=O)N1CCNC(=O)NC2CN(C2)c3nccn4cncc34)N5CC[C@@](C)(C5)c6ccccc6 |
| SMILES | CACTVS | 3.385 | CC1=CC(=CC(=O)N1CCNC(=O)NC2CN(C2)c3nccn4cncc34)N5CC[C](C)(C5)c6ccccc6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=CC(=CC(=O)N1CCNC(=O)NC2CN(C2)c3c4cncn4ccn3)N5CC[C@](C5)(C)c6ccccc6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=CC(=CC(=O)N1CCNC(=O)NC2CN(C2)c3c4cncn4ccn3)N5CCC(C5)(C)c6ccccc6 |
