N-[5-[(1S)-1-(4-cyclopropylpiperazin-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-cyclopropylpiperazin-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;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;N-[5-[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]-piperidin-4-ylmethanol

C173H200F21N47O — CID 159054010

IUPACN-[5-[(1S)-1-(4-cyclopropylpiperazin-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-cyclopropylpiperazin-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;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;N-[5-[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]-piperidin-4-ylmethanol
SMILESCCN1CCN(C(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.CCN1CCN([C@H](CC(F)(F)F)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CC[C@@H](c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCN(C2CC2)CC1.CC[C@H](c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCN(C2CC2)CC1.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(O)C5CCNCC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/2C30H36F2N8.3C29H33F5N8.C26H29F2N7O/c2*1-5-25(39-12-10-38(11-13-39)22-7-8-22)20-6-9-27(33-16-20)36-30-34-17-24(32)28(37-30)21-14-23(31)29-26(15-21)40(18(2)3)19(4)35-29;3*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;1-14(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*6,9,14-18,22,25H,5,7-8,10-13H2,1-4H3,(H,33,34,36,37);3*6-7,12-13,15-17,24H,5,8-11,14H2,1-4H3,(H,35,36,38,39);4-5,10-14,16,25,29,36H,6-9H2,1-3H3,(H,30,31,33,34)/t2*25-;2*24-;;/m1010../s1
InChIKeyJXQALIZAEOXSHA-YWJACNLSSA-N
MW3352.79 g/mol
LogP36.18
Rot. Bonds46

About N-[5-[(1S)-1-(4-cyclopropylpiperazin-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-cyclopropylpiperazin-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;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;N-[5-[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]-piperidin-4-ylmethanol

N-[5-[(1S)-1-(4-cyclopropylpiperazin-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-cyclopropylpiperazin-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;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;N-[5-[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]-piperidin-4-ylmethanol (PubChem CID 159054010) has the molecular formula C173H200F21N47O and a molecular weight of 3352.79 g/mol. Its IUPAC name is N-[5-[(1S)-1-(4-cyclopropylpiperazin-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-cyclopropylpiperazin-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;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;N-[5-[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]-piperidin-4-ylmethanol.

Molecular Properties

Compound NameN-[5-[(1S)-1-(4-cyclopropylpiperazin-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-cyclopropylpiperazin-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;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;N-[5-[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]-piperidin-4-ylmethanol
PubChem CID159054010
Molecular FormulaC173H200F21N47O
Molecular Weight3352.79 g/mol
Exact Mass3350.67
IUPAC NameN-[5-[(1S)-1-(4-cyclopropylpiperazin-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-cyclopropylpiperazin-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;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;N-[5-[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]-piperidin-4-ylmethanol
SMILESCCN1CCN(C(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.CCN1CCN([C@H](CC(F)(F)F)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CC[C@@H](c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCN(C2CC2)CC1.CC[C@H](c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCN(C2CC2)CC1.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(O)C5CCNCC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/2C30H36F2N8.3C29H33F5N8.C26H29F2N7O/c2*1-5-25(39-12-10-38(11-13-39)22-7-8-22)20-6-9-27(33-16-20)36-30-34-17-24(32)28(37-30)21-14-23(31)29-26(15-21)40(18(2)3)19(4)35-29;3*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;1-14(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*6,9,14-18,22,25H,5,7-8,10-13H2,1-4H3,(H,33,34,36,37);3*6-7,12-13,15-17,24H,5,8-11,14H2,1-4H3,(H,35,36,38,39);4-5,10-14,16,25,29,36H,6-9H2,1-3H3,(H,30,31,33,34)/t2*25-;2*24-;;/m1010../s1
InChIKeyJXQALIZAEOXSHA-YWJACNLSSA-N
XLogP36.18
TPSA475.78 Ų
H-Bond Donors8
H-Bond Acceptors48
Rotatable Bonds46
Heavy Atoms242
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003352.79
LogP ≤ 536.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1048

Analyze N-[5-[(1S)-1-(4-cyclopropylpiperazin-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-cyclopropylpiperazin-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;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;N-[5-[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]-piperidin-4-ylmethanol 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

[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
[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
(R)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3R)-piperidin-3-yl]methanol
CID 146603881
(S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3S)-piperidin-3-yl]methanol
CID 146603882
(S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3R)-piperidin-3-yl]methanol
CID 146603883

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1S)-1-(4-cyclopropylpiperazin-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-cyclopropylpiperazin-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;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;N-[5-[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]-piperidin-4-ylmethanol?
The IUPAC name of N-[5-[(1S)-1-(4-cyclopropylpiperazin-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-cyclopropylpiperazin-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;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;N-[5-[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]-piperidin-4-ylmethanol (CID 159054010) is N-[5-[(1S)-1-(4-cyclopropylpiperazin-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-cyclopropylpiperazin-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;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;N-[5-[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]-piperidin-4-ylmethanol.
What is the SMILES notation for N-[5-[(1S)-1-(4-cyclopropylpiperazin-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-cyclopropylpiperazin-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;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;N-[5-[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]-piperidin-4-ylmethanol?
The canonical SMILES for N-[5-[(1S)-1-(4-cyclopropylpiperazin-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-cyclopropylpiperazin-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;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;N-[5-[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]-piperidin-4-ylmethanol is CCN1CCN(C(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.CCN1CCN([C@H](CC(F)(F)F)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CC[C@@H](c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCN(C2CC2)CC1.CC[C@H](c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCN(C2CC2)CC1.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(O)C5CCNCC5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of N-[5-[(1S)-1-(4-cyclopropylpiperazin-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-cyclopropylpiperazin-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;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;N-[5-[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]-piperidin-4-ylmethanol?
The InChIKey is JXQALIZAEOXSHA-YWJACNLSSA-N. The full InChI is InChI=1S/2C30H36F2N8.3C29H33F5N8.C26H29F2N7O/c2*1-5-25(39-12-10-38(11-13-39)22-7-8-22)20-6-9-27(33-16-20)36-30-34-17-24(32)28(37-30)21-14-23(31)29-26(15-21)40(18(2)3)19(4)35-29;3*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;1-14(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*6,9,14-18,22,25H,5,7-8,10-13H2,1-4H3,(H,33,34,36,37);3*6-7,12-13,15-17,24H,5,8-11,14H2,1-4H3,(H,35,36,38,39);4-5,10-14,16,25,29,36H,6-9H2,1-3H3,(H,30,31,33,34)/t2*25-;2*24-;;/m1010../s1.
What are the key properties of N-[5-[(1S)-1-(4-cyclopropylpiperazin-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-cyclopropylpiperazin-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;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;N-[5-[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]-piperidin-4-ylmethanol?
N-[5-[(1S)-1-(4-cyclopropylpiperazin-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-cyclopropylpiperazin-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;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;N-[5-[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]-piperidin-4-ylmethanol has a molecular weight of 3352.79 g/mol, XLogP of 36.18, 46 rotatable bonds, 8 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1S)-1-(4-cyclopropylpiperazin-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-cyclopropylpiperazin-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;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;N-[5-[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]-piperidin-4-ylmethanol is sourced from PubChem (CID 159054010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).