N-[5-[(1S)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1S)-1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

C174H204F12N48 — CID 160569866

IUPACN-[5-[(1S)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1S)-1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCCN1C2CC1CN(C(C)c1ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc1)C2.CCN1C2CC1CN([C@@H](C)c1ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc1)C2.CCN1C2CC1CN([C@H](C)c1ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc1)C2.CCN1CC2CC1CN2C(C)c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1.Cc1nc2c(F)cc(-c3nc(Nc4ccc([C@@H](C)N5CCN6CCCC6C5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc([C@H](C)N5CCN6CCCC6C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/6C29H34F2N8/c2*1-17(2)39-19(4)34-28-23(30)12-21(13-25(28)39)27-24(31)15-33-29(36-27)35-26-8-7-20(14-32-26)18(3)38-11-10-37-9-5-6-22(37)16-38;1-6-37-14-22-11-21(37)15-38(22)17(4)19-7-8-26(32-12-19)35-29-33-13-24(31)27(36-29)20-9-23(30)28-25(10-20)39(16(2)3)18(5)34-28;3*1-6-38-21-11-22(38)15-37(14-21)17(4)19-7-8-26(32-12-19)35-29-33-13-24(31)27(36-29)20-9-23(30)28-25(10-20)39(16(2)3)18(5)34-28/h2*7-8,12-15,17-18,22H,5-6,9-11,16H2,1-4H3,(H,32,33,35,36);4*7-10,12-13,16-17,21-22H,6,11,14-15H2,1-5H3,(H,32,33,35,36)/t2*18-,22?;;2*17-,21?,22?;/m10.10./s1
InChIKeyRAKDOUMXDYJCLS-ILRREENZSA-N
MW3195.86 g/mol
LogP33.84
Rot. Bonds40

About N-[5-[(1S)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1S)-1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

N-[5-[(1S)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1S)-1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (PubChem CID 160569866) has the molecular formula C174H204F12N48 and a molecular weight of 3195.86 g/mol. Its IUPAC name is N-[5-[(1S)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1S)-1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-[(1S)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1S)-1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
PubChem CID160569866
Molecular FormulaC174H204F12N48
Molecular Weight3195.86 g/mol
Exact Mass3193.72
IUPAC NameN-[5-[(1S)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1S)-1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCCN1C2CC1CN(C(C)c1ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc1)C2.CCN1C2CC1CN([C@@H](C)c1ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc1)C2.CCN1C2CC1CN([C@H](C)c1ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc1)C2.CCN1CC2CC1CN2C(C)c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1.Cc1nc2c(F)cc(-c3nc(Nc4ccc([C@@H](C)N5CCN6CCCC6C5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc([C@H](C)N5CCN6CCCC6C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/6C29H34F2N8/c2*1-17(2)39-19(4)34-28-23(30)12-21(13-25(28)39)27-24(31)15-33-29(36-27)35-26-8-7-20(14-32-26)18(3)38-11-10-37-9-5-6-22(37)16-38;1-6-37-14-22-11-21(37)15-38(22)17(4)19-7-8-26(32-12-19)35-29-33-13-24(31)27(36-29)20-9-23(30)28-25(10-20)39(16(2)3)18(5)34-28;3*1-6-38-21-11-22(38)15-37(14-21)17(4)19-7-8-26(32-12-19)35-29-33-13-24(31)27(36-29)20-9-23(30)28-25(10-20)39(16(2)3)18(5)34-28/h2*7-8,12-15,17-18,22H,5-6,9-11,16H2,1-4H3,(H,32,33,35,36);4*7-10,12-13,16-17,21-22H,6,11,14-15H2,1-5H3,(H,32,33,35,36)/t2*18-,22?;;2*17-,21?,22?;/m10.10./s1
InChIKeyRAKDOUMXDYJCLS-ILRREENZSA-N
XLogP33.84
TPSA450.00 Ų
H-Bond Donors6
H-Bond Acceptors48
Rotatable Bonds40
Heavy Atoms234
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003195.86
LogP ≤ 533.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1048

Analyze N-[5-[(1S)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1S)-1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[5-[1-(6-ethyl-3,6-diazabicyclo[3.2.1]octan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 146603884
N-[5-[(1R)-1-(4-ethylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 118859812
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1R)-1-pyrrolidin-1-ylethyl]-2-pyridinyl]pyrimidin-2-amine
CID 146604087
N-[5-[(1S)-1-(azetidin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(azetidin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(azetidin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;1-[(1S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]azetidin-3-ol;1-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]azetidin-3-ol;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1R)-1-pyrrolidin-1-ylethyl]-2-pyridinyl]pyrimidin-2-amine
CID 158330670
N-[5-[1-(4,4-difluoropiperidin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 146604103
(R)-(1-cyclopropylpiperidin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol
CID 146603900
N-[5-[1-(1-ethylazetidin-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 146604152
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[1-(1-propan-2-ylpiperidin-4-yl)ethyl]-2-pyridinyl]pyrimidin-2-amine
CID 146604487
N-[5-[1-(8-ethyl-2,8-diazaspiro[4.5]decan-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 146604463
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1S)-1-piperidin-1-ylpropyl]-2-pyridinyl]pyrimidin-2-amine
CID 146603997
N-[5-[cyclopentyl-(1-ethylpiperidin-4-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 146604547
N-[5-[(1S)-1-(4-ethylpiperazin-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(4-ethylpiperazin-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 158068380

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1S)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1S)-1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The IUPAC name of N-[5-[(1S)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1S)-1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (CID 160569866) is N-[5-[(1S)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1S)-1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[5-[(1S)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1S)-1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The canonical SMILES for N-[5-[(1S)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1S)-1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is CCN1C2CC1CN(C(C)c1ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc1)C2.CCN1C2CC1CN([C@@H](C)c1ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc1)C2.CCN1C2CC1CN([C@H](C)c1ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc1)C2.CCN1CC2CC1CN2C(C)c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1.Cc1nc2c(F)cc(-c3nc(Nc4ccc([C@@H](C)N5CCN6CCCC6C5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc([C@H](C)N5CCN6CCCC6C5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of N-[5-[(1S)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1S)-1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The InChIKey is RAKDOUMXDYJCLS-ILRREENZSA-N. The full InChI is InChI=1S/6C29H34F2N8/c2*1-17(2)39-19(4)34-28-23(30)12-21(13-25(28)39)27-24(31)15-33-29(36-27)35-26-8-7-20(14-32-26)18(3)38-11-10-37-9-5-6-22(37)16-38;1-6-37-14-22-11-21(37)15-38(22)17(4)19-7-8-26(32-12-19)35-29-33-13-24(31)27(36-29)20-9-23(30)28-25(10-20)39(16(2)3)18(5)34-28;3*1-6-38-21-11-22(38)15-37(14-21)17(4)19-7-8-26(32-12-19)35-29-33-13-24(31)27(36-29)20-9-23(30)28-25(10-20)39(16(2)3)18(5)34-28/h2*7-8,12-15,17-18,22H,5-6,9-11,16H2,1-4H3,(H,32,33,35,36);4*7-10,12-13,16-17,21-22H,6,11,14-15H2,1-5H3,(H,32,33,35,36)/t2*18-,22?;;2*17-,21?,22?;/m10.10./s1.
What are the key properties of N-[5-[(1S)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1S)-1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
N-[5-[(1S)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1S)-1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine has a molecular weight of 3195.86 g/mol, XLogP of 33.84, 40 rotatable bonds, 6 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1S)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1S)-1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(6-ethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 160569866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).