2C3
Summary
| Name: | N-(5-{[(1R)-3-amino-1-(3-chlorophenyl)propyl]carbamoyl}-2-chlorophenyl)-2-methoxy-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide |
| Formula: | C25 H22 Cl2 N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 541.386 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(5-{[(1R)-3-amino-1-(3-chlorophenyl)propyl]carbamoyl}-2-chlorophenyl)-2-methoxy-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide |
| OpenEye OEToolkits | 1.7.6 | N-[5-[[(1R)-3-azanyl-1-(3-chlorophenyl)propyl]carbamoyl]-2-chloranyl-phenyl]-2-methoxy-7-oxidanylidene-8H-pyrido[2,3-d]pyrimidine-6-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1cccc(c1)C(NC(=O)c2cc(c(Cl)cc2)NC(=O)C4=Cc3c(nc(nc3)OC)NC4=O)CCN |
| InChI | InChI | 1.03 | InChI=1S/C25H22Cl2N6O4/c1-37-25-29-12-15-10-17(24(36)32-21(15)33-25)23(35)31-20-11-14(5-6-18(20)27)22(34)30-19(7-8-28)13-3-2-4-16(26)9-13/h2-6,9-12,19H,7-8,28H2,1H3,(H,30,34)(H,31,35)(H,29,32,33,36)/t19-/m1/s1 |
| InChIKey | InChI | 1.03 | KUFCYNGJQRKYSQ-LJQANCHMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ncc2C=C(C(=O)Nc3cc(ccc3Cl)C(=O)N[C@H](CCN)c4cccc(Cl)c4)C(=O)Nc2n1 |
| SMILES | CACTVS | 3.385 | COc1ncc2C=C(C(=O)Nc3cc(ccc3Cl)C(=O)N[CH](CCN)c4cccc(Cl)c4)C(=O)Nc2n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COc1ncc2c(n1)NC(=O)C(=C2)C(=O)Nc3cc(ccc3Cl)C(=O)N[C@H](CCN)c4cccc(c4)Cl |
| SMILES | OpenEye OEToolkits | 1.7.6 | COc1ncc2c(n1)NC(=O)C(=C2)C(=O)Nc3cc(ccc3Cl)C(=O)NC(CCN)c4cccc(c4)Cl |
