A1BRC
Summary
| Name: | N-[4-(3-chloro-2-fluoroanilino)-7-{[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]ethynyl}quinazolin-6-yl]-4-(morpholin-4-yl)butanamide |
| Formula: | C30 H32 Cl F N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 563.065 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-[4-(3-chloro-2-fluoroanilino)-7-{[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]ethynyl}quinazolin-6-yl]-4-(morpholin-4-yl)butanamide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-[4-[(3-chloranyl-2-fluoranyl-phenyl)amino]-7-[2-[(1~{S},5~{R})-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]ethynyl]quinazolin-6-yl]-4-morpholin-4-yl-butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Clc1cccc(Nc2ncnc3cc(C#CC45CC5CN(C)C4)c(cc23)NC(=O)CCCN2CCOCC2)c1F |
| InChI | InChI | 1.06 | InChI=1S/C30H32ClFN6O2/c1-37-17-21-16-30(21,18-37)8-7-20-14-26-22(29(34-19-33-26)36-24-5-2-4-23(31)28(24)32)15-25(20)35-27(39)6-3-9-38-10-12-40-13-11-38/h2,4-5,14-15,19,21H,3,6,9-13,16-18H2,1H3,(H,35,39)(H,33,34,36)/t21?,30-/m1/s1 |
| InChIKey | InChI | 1.06 | LMWLIJXFGWQRIC-OOWVFKJZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C[C@@H]2C[C@@]2(C1)C#Cc3cc4ncnc(Nc5cccc(Cl)c5F)c4cc3NC(=O)CCCN6CCOCC6 |
| SMILES | CACTVS | 3.385 | CN1C[CH]2C[C]2(C1)C#Cc3cc4ncnc(Nc5cccc(Cl)c5F)c4cc3NC(=O)CCCN6CCOCC6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CN1C[C@@H]2C[C@@]2(C1)C#Cc3cc4c(cc3NC(=O)CCCN5CCOCC5)c(ncn4)Nc6cccc(c6F)Cl |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CN1CC2CC2(C1)C#Cc3cc4c(cc3NC(=O)CCCN5CCOCC5)c(ncn4)Nc6cccc(c6F)Cl |
