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

C173H208F12N48O6 — CID 157160662

IUPACN-[5-[(1R)-1-(4-ethyl-1,4-diazepan-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(4-ethyl-3,5-dimethylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(4-ethyl-3-methylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;1-[4-[(1S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperazin-1-yl]-2-hydroxyethanone;1-[4-[(1R)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperazin-1-yl]-2-hydroxyethanone;1-[4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperazin-1-yl]-2-hydroxyethanone
SMILESCCN1C(C)CN(C(C)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1C.CCN1CCN(C(C)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1C.CC[C@H](c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCCN(CC)CC1.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(C)N5CCN(C(=O)CO)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc([C@@H](C)N5CCN(C(=O)CO)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc([C@H](C)N5CCN(C(=O)CO)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/2C30H38F2N8.C29H36F2N8.3C28H32F2N8O2/c1-8-39-18(4)15-38(16-19(39)5)20(6)22-9-10-27(33-13-22)36-30-34-14-25(32)28(37-30)23-11-24(31)29-26(12-23)40(17(2)3)21(7)35-29;1-6-25(39-12-8-11-38(7-2)13-14-39)21-9-10-27(33-17-21)36-30-34-18-24(32)28(37-30)22-15-23(31)29-26(16-22)40(19(3)4)20(5)35-29;1-7-37-10-11-38(16-18(37)4)19(5)21-8-9-26(32-14-21)35-29-33-15-24(31)27(36-29)22-12-23(30)28-25(13-22)39(17(2)3)20(6)34-28;3*1-16(2)38-18(4)33-27-21(29)11-20(12-23(27)38)26-22(30)14-32-28(35-26)34-24-6-5-19(13-31-24)17(3)36-7-9-37(10-8-36)25(40)15-39/h9-14,17-20H,8,15-16H2,1-7H3,(H,33,34,36,37);9-10,15-19,25H,6-8,11-14H2,1-5H3,(H,33,34,36,37);8-9,12-15,17-19H,7,10-11,16H2,1-6H3,(H,32,33,35,36);3*5-6,11-14,16-17,39H,7-10,15H2,1-4H3,(H,31,32,34,35)/t;25-;;2*17-;/m.1.10./s1
InChIKeyAMIICDXLAQAFQF-ABCNMDRCSA-N
MW3283.87 g/mol
LogP30.43
Rot. Bonds43

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

N-[5-[(1R)-1-(4-ethyl-1,4-diazepan-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(4-ethyl-3,5-dimethylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(4-ethyl-3-methylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;1-[4-[(1S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperazin-1-yl]-2-hydroxyethanone;1-[4-[(1R)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperazin-1-yl]-2-hydroxyethanone;1-[4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperazin-1-yl]-2-hydroxyethanone (PubChem CID 157160662) has the molecular formula C173H208F12N48O6 and a molecular weight of 3283.87 g/mol. Its IUPAC name is N-[5-[(1R)-1-(4-ethyl-1,4-diazepan-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(4-ethyl-3,5-dimethylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(4-ethyl-3-methylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;1-[4-[(1S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperazin-1-yl]-2-hydroxyethanone;1-[4-[(1R)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperazin-1-yl]-2-hydroxyethanone;1-[4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperazin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound NameN-[5-[(1R)-1-(4-ethyl-1,4-diazepan-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(4-ethyl-3,5-dimethylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(4-ethyl-3-methylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;1-[4-[(1S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperazin-1-yl]-2-hydroxyethanone;1-[4-[(1R)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperazin-1-yl]-2-hydroxyethanone;1-[4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperazin-1-yl]-2-hydroxyethanone
PubChem CID157160662
Molecular FormulaC173H208F12N48O6
Molecular Weight3283.87 g/mol
Exact Mass3281.73
IUPAC NameN-[5-[(1R)-1-(4-ethyl-1,4-diazepan-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(4-ethyl-3,5-dimethylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(4-ethyl-3-methylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;1-[4-[(1S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperazin-1-yl]-2-hydroxyethanone;1-[4-[(1R)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperazin-1-yl]-2-hydroxyethanone;1-[4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperazin-1-yl]-2-hydroxyethanone
SMILESCCN1C(C)CN(C(C)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1C.CCN1CCN(C(C)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1C.CC[C@H](c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCCN(CC)CC1.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(C)N5CCN(C(=O)CO)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc([C@@H](C)N5CCN(C(=O)CO)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc([C@H](C)N5CCN(C(=O)CO)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/2C30H38F2N8.C29H36F2N8.3C28H32F2N8O2/c1-8-39-18(4)15-38(16-19(39)5)20(6)22-9-10-27(33-13-22)36-30-34-14-25(32)28(37-30)23-11-24(31)29-26(12-23)40(17(2)3)21(7)35-29;1-6-25(39-12-8-11-38(7-2)13-14-39)21-9-10-27(33-17-21)36-30-34-18-24(32)28(37-30)22-15-23(31)29-26(16-22)40(19(3)4)20(5)35-29;1-7-37-10-11-38(16-18(37)4)19(5)21-8-9-26(32-14-21)35-29-33-15-24(31)27(36-29)22-12-23(30)28-25(13-22)39(17(2)3)20(6)34-28;3*1-16(2)38-18(4)33-27-21(29)11-20(12-23(27)38)26-22(30)14-32-28(35-26)34-24-6-5-19(13-31-24)17(3)36-7-9-37(10-8-36)25(40)15-39/h9-14,17-20H,8,15-16H2,1-7H3,(H,33,34,36,37);9-10,15-19,25H,6-8,11-14H2,1-5H3,(H,33,34,36,37);8-9,12-15,17-19H,7,10-11,16H2,1-6H3,(H,32,33,35,36);3*5-6,11-14,16-17,39H,7-10,15H2,1-4H3,(H,31,32,34,35)/t;25-;;2*17-;/m.1.10./s1
InChIKeyAMIICDXLAQAFQF-ABCNMDRCSA-N
XLogP30.43
TPSA561.90 Ų
H-Bond Donors9
H-Bond Acceptors51
Rotatable Bonds43
Heavy Atoms239
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003283.87
LogP ≤ 530.43
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1051

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone
CID 118700794
US10696678, Example 21
CID 129102642
US11351170, Example 2
CID 137513247
US10696678, Example 15
CID 129102641
5-[2,6-bis[(3S)-3-methylmorpholin-4-yl]-7H-purin-8-yl]-1,3-dihydrobenzimidazol-2-one;(3S)-4-[2-(4,4-difluoropiperidin-1-yl)-8-(1H-indol-4-yl)-7H-purin-6-yl]-3-methylmorpholine
CID 88925583
1-[7-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-2-hydroxyethanone
CID 118700781
1-[5-[[5-Fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-hydroxyethanone
CID 118700890
bis[2-[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]pyrrolidin-1-yl]methanone
CID 123520442
1-[2-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone
CID 129102585
1-[4-[6-[[5-Fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-2-hydroxyethanone
CID 137513338
2-(6-fluorobenzimidazol-1-yl)-6-[5-fluoro-1-[8-oxo-9-(1-pyridin-3-ylethyl)-7H-purin-2-yl]benzimidazol-2-yl]-9-(1-pyridin-3-ylethyl)-7H-purin-8-one
CID 143306757
tert-butyl (3aS,6aS)-5-[[2-[[4-[3-[5-[(3aS,6aS)-5-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pentan-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]-5-fluoro-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 144878207

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1R)-1-(4-ethyl-1,4-diazepan-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(4-ethyl-3,5-dimethylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(4-ethyl-3-methylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;1-[4-[(1S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperazin-1-yl]-2-hydroxyethanone;1-[4-[(1R)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperazin-1-yl]-2-hydroxyethanone;1-[4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperazin-1-yl]-2-hydroxyethanone?
The IUPAC name of N-[5-[(1R)-1-(4-ethyl-1,4-diazepan-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(4-ethyl-3,5-dimethylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(4-ethyl-3-methylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;1-[4-[(1S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperazin-1-yl]-2-hydroxyethanone;1-[4-[(1R)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperazin-1-yl]-2-hydroxyethanone;1-[4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperazin-1-yl]-2-hydroxyethanone (CID 157160662) is N-[5-[(1R)-1-(4-ethyl-1,4-diazepan-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(4-ethyl-3,5-dimethylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(4-ethyl-3-methylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;1-[4-[(1S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperazin-1-yl]-2-hydroxyethanone;1-[4-[(1R)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperazin-1-yl]-2-hydroxyethanone;1-[4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperazin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for N-[5-[(1R)-1-(4-ethyl-1,4-diazepan-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(4-ethyl-3,5-dimethylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(4-ethyl-3-methylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;1-[4-[(1S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperazin-1-yl]-2-hydroxyethanone;1-[4-[(1R)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperazin-1-yl]-2-hydroxyethanone;1-[4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperazin-1-yl]-2-hydroxyethanone?
The canonical SMILES for N-[5-[(1R)-1-(4-ethyl-1,4-diazepan-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(4-ethyl-3,5-dimethylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(4-ethyl-3-methylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;1-[4-[(1S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperazin-1-yl]-2-hydroxyethanone;1-[4-[(1R)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperazin-1-yl]-2-hydroxyethanone;1-[4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperazin-1-yl]-2-hydroxyethanone is CCN1C(C)CN(C(C)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1C.CCN1CCN(C(C)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1C.CC[C@H](c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCCN(CC)CC1.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(C)N5CCN(C(=O)CO)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc([C@@H](C)N5CCN(C(=O)CO)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc([C@H](C)N5CCN(C(=O)CO)CC5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of N-[5-[(1R)-1-(4-ethyl-1,4-diazepan-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(4-ethyl-3,5-dimethylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(4-ethyl-3-methylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;1-[4-[(1S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperazin-1-yl]-2-hydroxyethanone;1-[4-[(1R)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperazin-1-yl]-2-hydroxyethanone;1-[4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperazin-1-yl]-2-hydroxyethanone?
The InChIKey is AMIICDXLAQAFQF-ABCNMDRCSA-N. The full InChI is InChI=1S/2C30H38F2N8.C29H36F2N8.3C28H32F2N8O2/c1-8-39-18(4)15-38(16-19(39)5)20(6)22-9-10-27(33-13-22)36-30-34-14-25(32)28(37-30)23-11-24(31)29-26(12-23)40(17(2)3)21(7)35-29;1-6-25(39-12-8-11-38(7-2)13-14-39)21-9-10-27(33-17-21)36-30-34-18-24(32)28(37-30)22-15-23(31)29-26(16-22)40(19(3)4)20(5)35-29;1-7-37-10-11-38(16-18(37)4)19(5)21-8-9-26(32-14-21)35-29-33-15-24(31)27(36-29)22-12-23(30)28-25(13-22)39(17(2)3)20(6)34-28;3*1-16(2)38-18(4)33-27-21(29)11-20(12-23(27)38)26-22(30)14-32-28(35-26)34-24-6-5-19(13-31-24)17(3)36-7-9-37(10-8-36)25(40)15-39/h9-14,17-20H,8,15-16H2,1-7H3,(H,33,34,36,37);9-10,15-19,25H,6-8,11-14H2,1-5H3,(H,33,34,36,37);8-9,12-15,17-19H,7,10-11,16H2,1-6H3,(H,32,33,35,36);3*5-6,11-14,16-17,39H,7-10,15H2,1-4H3,(H,31,32,34,35)/t;25-;;2*17-;/m.1.10./s1.
What are the key properties of N-[5-[(1R)-1-(4-ethyl-1,4-diazepan-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(4-ethyl-3,5-dimethylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(4-ethyl-3-methylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;1-[4-[(1S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperazin-1-yl]-2-hydroxyethanone;1-[4-[(1R)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperazin-1-yl]-2-hydroxyethanone;1-[4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperazin-1-yl]-2-hydroxyethanone?
N-[5-[(1R)-1-(4-ethyl-1,4-diazepan-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(4-ethyl-3,5-dimethylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(4-ethyl-3-methylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;1-[4-[(1S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperazin-1-yl]-2-hydroxyethanone;1-[4-[(1R)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperazin-1-yl]-2-hydroxyethanone;1-[4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperazin-1-yl]-2-hydroxyethanone has a molecular weight of 3283.87 g/mol, XLogP of 30.43, 43 rotatable bonds, 9 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1R)-1-(4-ethyl-1,4-diazepan-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(4-ethyl-3,5-dimethylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(4-ethyl-3-methylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;1-[4-[(1S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperazin-1-yl]-2-hydroxyethanone;1-[4-[(1R)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperazin-1-yl]-2-hydroxyethanone;1-[4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperazin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 157160662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).