1-ethyl-4-[(1S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;1-ethyl-4-[(1R)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;1-ethyl-4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;4-ethyl-1-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1S)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine

C215H265F14N59O4 — CID 159719297

IUPAC1-ethyl-4-[(1S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;1-ethyl-4-[(1R)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;1-ethyl-4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;4-ethyl-1-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1S)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCCC(c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCC(N2CCN(C)CC2)CC1.CCC(c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCN(CC)C(=O)C1.CCC(c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCN(CC)CC1=O.CC[C@@H](c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCC(N2CCN(C)CC2)CC1.CC[C@@H](c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCN(CC)C(=O)C1.CC[C@H](c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCC(N2CCN(C)CC2)CC1.CC[C@H](c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCN(CC)C(=O)C1
InChIInChI=1S/3C33H43F2N9.4C29H34F2N8O/c3*1-6-28(43-11-9-25(10-12-43)42-15-13-41(5)14-16-42)23-7-8-30(36-19-23)39-33-37-20-27(35)31(40-33)24-17-26(34)32-29(18-24)44(21(2)3)22(4)38-32;3*1-6-23(38-11-10-37(7-2)26(40)16-38)19-8-9-25(32-14-19)35-29-33-15-22(31)27(36-29)20-12-21(30)28-24(13-20)39(17(3)4)18(5)34-28;1-6-23(38-11-10-37(7-2)16-26(38)40)19-8-9-25(32-14-19)35-29-33-15-22(31)27(36-29)20-12-21(30)28-24(13-20)39(17(3)4)18(5)34-28/h3*7-8,17-21,25,28H,6,9-16H2,1-5H3,(H,36,37,39,40);4*8-9,12-15,17,23H,6-7,10-11,16H2,1-5H3,(H,32,33,35,36)/t2*28-;;2*23-;;/m10.10../s1
InChIKeyMZVDUJPZHCWPCW-HKWNGONGSA-N
MW4005.87 g/mol
LogP39.55
Rot. Bonds56

About 1-ethyl-4-[(1S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;1-ethyl-4-[(1R)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;1-ethyl-4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;4-ethyl-1-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1S)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine

1-ethyl-4-[(1S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;1-ethyl-4-[(1R)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;1-ethyl-4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;4-ethyl-1-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1S)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 159719297) has the molecular formula C215H265F14N59O4 and a molecular weight of 4005.87 g/mol. Its IUPAC name is 1-ethyl-4-[(1S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;1-ethyl-4-[(1R)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;1-ethyl-4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;4-ethyl-1-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1S)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name1-ethyl-4-[(1S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;1-ethyl-4-[(1R)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;1-ethyl-4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;4-ethyl-1-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1S)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine
PubChem CID159719297
Molecular FormulaC215H265F14N59O4
Molecular Weight4005.87 g/mol
Exact Mass4003.21
IUPAC Name1-ethyl-4-[(1S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;1-ethyl-4-[(1R)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;1-ethyl-4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;4-ethyl-1-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1S)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCCC(c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCC(N2CCN(C)CC2)CC1.CCC(c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCN(CC)C(=O)C1.CCC(c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCN(CC)CC1=O.CC[C@@H](c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCC(N2CCN(C)CC2)CC1.CC[C@@H](c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCN(CC)C(=O)C1.CC[C@H](c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCC(N2CCN(C)CC2)CC1.CC[C@H](c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCN(CC)C(=O)C1
InChIInChI=1S/3C33H43F2N9.4C29H34F2N8O/c3*1-6-28(43-11-9-25(10-12-43)42-15-13-41(5)14-16-42)23-7-8-30(36-19-23)39-33-37-20-27(35)31(40-33)24-17-26(34)32-29(18-24)44(21(2)3)22(4)38-32;3*1-6-23(38-11-10-37(7-2)26(40)16-38)19-8-9-25(32-14-19)35-29-33-15-22(31)27(36-29)20-12-21(30)28-24(13-20)39(17(3)4)18(5)34-28;1-6-23(38-11-10-37(7-2)16-26(38)40)19-8-9-25(32-14-19)35-29-33-15-22(31)27(36-29)20-12-21(30)28-24(13-20)39(17(3)4)18(5)34-28/h3*7-8,17-21,25,28H,6,9-16H2,1-5H3,(H,36,37,39,40);4*8-9,12-15,17,23H,6-7,10-11,16H2,1-5H3,(H,32,33,35,36)/t2*28-;;2*23-;;/m10.10../s1
InChIKeyMZVDUJPZHCWPCW-HKWNGONGSA-N
XLogP39.55
TPSA603.00 Ų
H-Bond Donors7
H-Bond Acceptors59
Rotatable Bonds56
Heavy Atoms292
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004005.87
LogP ≤ 539.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1059

Analyze 1-ethyl-4-[(1S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;1-ethyl-4-[(1R)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;1-ethyl-4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;4-ethyl-1-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1S)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[(1S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;1-ethyl-4-[(1R)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;1-ethyl-4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;4-ethyl-1-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1S)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 1-ethyl-4-[(1S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;1-ethyl-4-[(1R)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;1-ethyl-4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;4-ethyl-1-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1S)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine (CID 159719297) is 1-ethyl-4-[(1S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;1-ethyl-4-[(1R)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;1-ethyl-4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;4-ethyl-1-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1S)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 1-ethyl-4-[(1S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;1-ethyl-4-[(1R)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;1-ethyl-4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;4-ethyl-1-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1S)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 1-ethyl-4-[(1S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;1-ethyl-4-[(1R)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;1-ethyl-4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;4-ethyl-1-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1S)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine is CCC(c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCC(N2CCN(C)CC2)CC1.CCC(c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCN(CC)C(=O)C1.CCC(c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCN(CC)CC1=O.CC[C@@H](c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCC(N2CCN(C)CC2)CC1.CC[C@@H](c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCN(CC)C(=O)C1.CC[C@H](c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCC(N2CCN(C)CC2)CC1.CC[C@H](c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCN(CC)C(=O)C1.
What is the InChIKey of 1-ethyl-4-[(1S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;1-ethyl-4-[(1R)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;1-ethyl-4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;4-ethyl-1-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1S)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is MZVDUJPZHCWPCW-HKWNGONGSA-N. The full InChI is InChI=1S/3C33H43F2N9.4C29H34F2N8O/c3*1-6-28(43-11-9-25(10-12-43)42-15-13-41(5)14-16-42)23-7-8-30(36-19-23)39-33-37-20-27(35)31(40-33)24-17-26(34)32-29(18-24)44(21(2)3)22(4)38-32;3*1-6-23(38-11-10-37(7-2)26(40)16-38)19-8-9-25(32-14-19)35-29-33-15-22(31)27(36-29)20-12-21(30)28-24(13-20)39(17(3)4)18(5)34-28;1-6-23(38-11-10-37(7-2)16-26(38)40)19-8-9-25(32-14-19)35-29-33-15-22(31)27(36-29)20-12-21(30)28-24(13-20)39(17(3)4)18(5)34-28/h3*7-8,17-21,25,28H,6,9-16H2,1-5H3,(H,36,37,39,40);4*8-9,12-15,17,23H,6-7,10-11,16H2,1-5H3,(H,32,33,35,36)/t2*28-;;2*23-;;/m10.10../s1.
What are the key properties of 1-ethyl-4-[(1S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;1-ethyl-4-[(1R)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;1-ethyl-4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;4-ethyl-1-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1S)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine?
1-ethyl-4-[(1S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;1-ethyl-4-[(1R)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;1-ethyl-4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;4-ethyl-1-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1S)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 4005.87 g/mol, XLogP of 39.55, 56 rotatable bonds, 7 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[(1S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;1-ethyl-4-[(1R)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;1-ethyl-4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;4-ethyl-1-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propyl]piperazin-2-one;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1S)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1R)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 159719297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).