N14
Summary
Name: | 5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4S)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine |
Formula: | C23 H29 F N8 |
Formal charge: | 0 |
Formula weight: | 436.528 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4S)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine |
OpenEye OEToolkits | 2.0.7 | 5-fluoranyl-~{N}-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4~{S})-4-methyl-5,6,7,8-tetrahydro-4~{H}-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C5CCn1c(c(cn1)c2c(cnc(n2)Nc3ccc(cn3)N4CCN(CC4)C)F)C(C5)C |
InChI | InChI | 1.03 | InChI=1S/C23H29FN8/c1-16-5-3-4-8-32-22(16)18(14-27-32)21-19(24)15-26-23(29-21)28-20-7-6-17(13-25-20)31-11-9-30(2)10-12-31/h6-7,13-16H,3-5,8-12H2,1-2H3,(H,25,26,28,29)/t16-/m0/s1 |
InChIKey | InChI | 1.03 | UHCMUGYUWQCODZ-INIZCTEOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CCCCn2ncc(c3nc(Nc4ccc(cn4)N5CCN(C)CC5)ncc3F)c12 |
SMILES | CACTVS | 3.385 | C[CH]1CCCCn2ncc(c3nc(Nc4ccc(cn4)N5CCN(C)CC5)ncc3F)c12 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1CCCCn2c1c(cn2)c3c(cnc(n3)Nc4ccc(cn4)N5CCN(CC5)C)F |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1CCCCn2c1c(cn2)c3c(cnc(n3)Nc4ccc(cn4)N5CCN(CC5)C)F |