N-[5-[(1S)-1-(4-ethylpiperazin-1-yl)-3,3,3-trifluoropropyl]-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)-3,3,3-trifluoropropyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(1-methylpiperidin-4-yl)methanol;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol;(R)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol;(S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol

C163H184F18N44O4 — CID 159034809

IUPACN-[5-[(1S)-1-(4-ethylpiperazin-1-yl)-3,3,3-trifluoropropyl]-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)-3,3,3-trifluoropropyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(1-methylpiperidin-4-yl)methanol;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol;(R)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol;(S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol
SMILESCCN1CCN([C@@H](CC(F)(F)F)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CCN1CCN([C@H](CC(F)(F)F)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(O)C5CCN(C)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(O)C5CCNCC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc([C@@H](O)C5CCNCC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc([C@H](O)C5CCNCC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/2C29H33F5N8.C27H31F2N7O.3C26H29F2N7O/c2*1-5-40-8-10-41(11-9-40)24(14-29(32,33)34)19-6-7-25(35-15-19)38-28-36-16-22(31)26(39-28)20-12-21(30)27-23(13-20)42(17(2)3)18(4)37-27;1-15(2)36-16(3)32-25-20(28)11-19(12-22(25)36)24-21(29)14-31-27(34-24)33-23-6-5-18(13-30-23)26(37)17-7-9-35(4)10-8-17;3*1-14(2)35-15(3)32-24-19(27)10-18(11-21(24)35)23-20(28)13-31-26(34-23)33-22-5-4-17(12-30-22)25(36)16-6-8-29-9-7-16/h2*6-7,12-13,15-17,24H,5,8-11,14H2,1-4H3,(H,35,36,38,39);5-6,11-15,17,26,37H,7-10H2,1-4H3,(H,30,31,33,34);3*4-5,10-14,16,25,29,36H,6-9H2,1-3H3,(H,30,31,33,34)/t2*24-;;2*25-;/m10.10./s1
InChIKeyJVIGKQCBUKHEKU-LRGONHPVSA-N
MW3165.53 g/mol
LogP32.53
Rot. Bonds40

About N-[5-[(1S)-1-(4-ethylpiperazin-1-yl)-3,3,3-trifluoropropyl]-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)-3,3,3-trifluoropropyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(1-methylpiperidin-4-yl)methanol;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol;(R)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol;(S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol

N-[5-[(1S)-1-(4-ethylpiperazin-1-yl)-3,3,3-trifluoropropyl]-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)-3,3,3-trifluoropropyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(1-methylpiperidin-4-yl)methanol;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol;(R)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol;(S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol (PubChem CID 159034809) has the molecular formula C163H184F18N44O4 and a molecular weight of 3165.53 g/mol. Its IUPAC name is N-[5-[(1S)-1-(4-ethylpiperazin-1-yl)-3,3,3-trifluoropropyl]-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)-3,3,3-trifluoropropyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(1-methylpiperidin-4-yl)methanol;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol;(R)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol;(S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol.

Molecular Properties

Compound NameN-[5-[(1S)-1-(4-ethylpiperazin-1-yl)-3,3,3-trifluoropropyl]-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)-3,3,3-trifluoropropyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(1-methylpiperidin-4-yl)methanol;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol;(R)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol;(S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol
PubChem CID159034809
Molecular FormulaC163H184F18N44O4
Molecular Weight3165.53 g/mol
Exact Mass3163.53
IUPAC NameN-[5-[(1S)-1-(4-ethylpiperazin-1-yl)-3,3,3-trifluoropropyl]-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)-3,3,3-trifluoropropyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(1-methylpiperidin-4-yl)methanol;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol;(R)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol;(S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol
SMILESCCN1CCN([C@@H](CC(F)(F)F)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CCN1CCN([C@H](CC(F)(F)F)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(O)C5CCN(C)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(O)C5CCNCC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc([C@@H](O)C5CCNCC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc([C@H](O)C5CCNCC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/2C29H33F5N8.C27H31F2N7O.3C26H29F2N7O/c2*1-5-40-8-10-41(11-9-40)24(14-29(32,33)34)19-6-7-25(35-15-19)38-28-36-16-22(31)26(39-28)20-12-21(30)27-23(13-20)42(17(2)3)18(4)37-27;1-15(2)36-16(3)32-25-20(28)11-19(12-22(25)36)24-21(29)14-31-27(34-24)33-23-6-5-18(13-30-23)26(37)17-7-9-35(4)10-8-17;3*1-14(2)35-15(3)32-24-19(27)10-18(11-21(24)35)23-20(28)13-31-26(34-23)33-22-5-4-17(12-30-22)25(36)16-6-8-29-9-7-16/h2*6-7,12-13,15-17,24H,5,8-11,14H2,1-4H3,(H,35,36,38,39);5-6,11-15,17,26,37H,7-10H2,1-4H3,(H,30,31,33,34);3*4-5,10-14,16,25,29,36H,6-9H2,1-3H3,(H,30,31,33,34)/t2*24-;;2*25-;/m10.10./s1
InChIKeyJVIGKQCBUKHEKU-LRGONHPVSA-N
XLogP32.53
TPSA544.33 Ų
H-Bond Donors13
H-Bond Acceptors48
Rotatable Bonds40
Heavy Atoms229
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003165.53
LogP ≤ 532.53
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1048

Analyze N-[5-[(1S)-1-(4-ethylpiperazin-1-yl)-3,3,3-trifluoropropyl]-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)-3,3,3-trifluoropropyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(1-methylpiperidin-4-yl)methanol;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol;(R)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol;(S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol with MolForge

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Launch Full Analysis

Related Compounds

[2-(4-Fluorophenyl)-3-[2-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methanol
CID 58824583
2-(4-Fluorophenyl)-2-[2-[4-[3-[[4-[3-[[4-[4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3-methylpiperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-4-[4-[5-[2-(4-fluorophenyl)-1-hydroxypropan-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-3-ium-6-yl]pyrazol-1-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]propan-1-ol
CID 123217151
[6-[[5-Fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol
CID 141727485
(1-Ethylpiperidin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol
CID 141727497
[3-(Dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol
CID 145006681
[(2R)-4-ethyl-2-methylpiperazin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol
CID 145006795
(S)-(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol
CID 145006822
(R)-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol
CID 146603870
(S)-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol
CID 146603871
(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol
CID 146603874
1-(1-Ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethanol
CID 146603878
[6-[[5-Fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-3-ylmethanol
CID 146603880

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1S)-1-(4-ethylpiperazin-1-yl)-3,3,3-trifluoropropyl]-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)-3,3,3-trifluoropropyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(1-methylpiperidin-4-yl)methanol;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol;(R)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol;(S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol?
The IUPAC name of N-[5-[(1S)-1-(4-ethylpiperazin-1-yl)-3,3,3-trifluoropropyl]-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)-3,3,3-trifluoropropyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(1-methylpiperidin-4-yl)methanol;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol;(R)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol;(S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol (CID 159034809) is N-[5-[(1S)-1-(4-ethylpiperazin-1-yl)-3,3,3-trifluoropropyl]-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)-3,3,3-trifluoropropyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(1-methylpiperidin-4-yl)methanol;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol;(R)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol;(S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol.
What is the SMILES notation for N-[5-[(1S)-1-(4-ethylpiperazin-1-yl)-3,3,3-trifluoropropyl]-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)-3,3,3-trifluoropropyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(1-methylpiperidin-4-yl)methanol;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol;(R)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol;(S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol?
The canonical SMILES for N-[5-[(1S)-1-(4-ethylpiperazin-1-yl)-3,3,3-trifluoropropyl]-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)-3,3,3-trifluoropropyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(1-methylpiperidin-4-yl)methanol;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol;(R)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol;(S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol is CCN1CCN([C@@H](CC(F)(F)F)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CCN1CCN([C@H](CC(F)(F)F)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(O)C5CCN(C)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(O)C5CCNCC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc([C@@H](O)C5CCNCC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc([C@H](O)C5CCNCC5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of N-[5-[(1S)-1-(4-ethylpiperazin-1-yl)-3,3,3-trifluoropropyl]-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)-3,3,3-trifluoropropyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(1-methylpiperidin-4-yl)methanol;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol;(R)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol;(S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol?
The InChIKey is JVIGKQCBUKHEKU-LRGONHPVSA-N. The full InChI is InChI=1S/2C29H33F5N8.C27H31F2N7O.3C26H29F2N7O/c2*1-5-40-8-10-41(11-9-40)24(14-29(32,33)34)19-6-7-25(35-15-19)38-28-36-16-22(31)26(39-28)20-12-21(30)27-23(13-20)42(17(2)3)18(4)37-27;1-15(2)36-16(3)32-25-20(28)11-19(12-22(25)36)24-21(29)14-31-27(34-24)33-23-6-5-18(13-30-23)26(37)17-7-9-35(4)10-8-17;3*1-14(2)35-15(3)32-24-19(27)10-18(11-21(24)35)23-20(28)13-31-26(34-23)33-22-5-4-17(12-30-22)25(36)16-6-8-29-9-7-16/h2*6-7,12-13,15-17,24H,5,8-11,14H2,1-4H3,(H,35,36,38,39);5-6,11-15,17,26,37H,7-10H2,1-4H3,(H,30,31,33,34);3*4-5,10-14,16,25,29,36H,6-9H2,1-3H3,(H,30,31,33,34)/t2*24-;;2*25-;/m10.10./s1.
What are the key properties of N-[5-[(1S)-1-(4-ethylpiperazin-1-yl)-3,3,3-trifluoropropyl]-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)-3,3,3-trifluoropropyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(1-methylpiperidin-4-yl)methanol;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol;(R)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol;(S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol?
N-[5-[(1S)-1-(4-ethylpiperazin-1-yl)-3,3,3-trifluoropropyl]-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)-3,3,3-trifluoropropyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(1-methylpiperidin-4-yl)methanol;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol;(R)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol;(S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol has a molecular weight of 3165.53 g/mol, XLogP of 32.53, 40 rotatable bonds, 13 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1S)-1-(4-ethylpiperazin-1-yl)-3,3,3-trifluoropropyl]-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)-3,3,3-trifluoropropyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(1-methylpiperidin-4-yl)methanol;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol;(R)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol;(S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-4-ylmethanol is sourced from PubChem (CID 159034809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).