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-[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;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1R)-1-piperidin-1-ylpropyl]-2-pyridinyl]pyrimidin-2-amine

C185H230F12N50O2 — CID 159281494

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-[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;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1R)-1-piperidin-1-ylpropyl]-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.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)N1CCCCC1
InChIInChI=1S/3C33H43F2N9.2C29H34F2N8O.C28H33F2N7/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;2*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;1-5-23(36-11-7-6-8-12-36)19-9-10-25(31-15-19)34-28-32-16-22(30)26(35-28)20-13-21(29)27-24(14-20)37(17(2)3)18(4)33-27/h3*7-8,17-21,25,28H,6,9-16H2,1-5H3,(H,36,37,39,40);2*8-9,12-15,17,23H,6-7,10-11,16H2,1-5H3,(H,32,33,35,36);9-10,13-17,23H,5-8,11-12H2,1-4H3,(H,31,32,34,35)/t2*28-;;23-;;23-/m10.0.1/s1
InChIKeyKYYYPUBZNVNFTI-PFIDZYFUSA-N
MW3414.20 g/mol
LogP35.45
Rot. Bonds47

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-[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;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1R)-1-piperidin-1-ylpropyl]-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-[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;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1R)-1-piperidin-1-ylpropyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 159281494) has the molecular formula C185H230F12N50O2 and a molecular weight of 3414.20 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-[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;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1R)-1-piperidin-1-ylpropyl]-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-[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;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1R)-1-piperidin-1-ylpropyl]-2-pyridinyl]pyrimidin-2-amine
PubChem CID159281494
Molecular FormulaC185H230F12N50O2
Molecular Weight3414.20 g/mol
Exact Mass3411.92
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-[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;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1R)-1-piperidin-1-ylpropyl]-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.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)N1CCCCC1
InChIInChI=1S/3C33H43F2N9.2C29H34F2N8O.C28H33F2N7/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;2*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;1-5-23(36-11-7-6-8-12-36)19-9-10-25(31-15-19)34-28-32-16-22(30)26(35-28)20-13-21(29)27-24(14-20)37(17(2)3)18(4)33-27/h3*7-8,17-21,25,28H,6,9-16H2,1-5H3,(H,36,37,39,40);2*8-9,12-15,17,23H,6-7,10-11,16H2,1-5H3,(H,32,33,35,36);9-10,13-17,23H,5-8,11-12H2,1-4H3,(H,31,32,34,35)/t2*28-;;23-;;23-/m10.0.1/s1
InChIKeyKYYYPUBZNVNFTI-PFIDZYFUSA-N
XLogP35.45
TPSA490.62 Ų
H-Bond Donors6
H-Bond Acceptors50
Rotatable Bonds47
Heavy Atoms249
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003414.20
LogP ≤ 535.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1050

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-[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;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1R)-1-piperidin-1-ylpropyl]-2-pyridinyl]pyrimidin-2-amine with MolForge

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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-pyrrolidin-1-ylpropan-1-one
CID 124114481
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-(4-methylpiperazin-1-yl)ethanone
CID 124114324
2-(dimethylamino)-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]ethanone
CID 124114516
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]prop-2-en-1-one
CID 124114603
US10894784, Example 117.03
CID 129261411
1-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-(dimethylamino)propan-1-one
CID 130196689
Tibremciclib
CID 146277756
[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]-(1-methylpiperidin-4-yl)methanone
CID 145965014
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]ethanone
CID 118700840
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-morpholin-4-ylethanone
CID 124114319
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-(methylamino)ethanone
CID 130196660
2-amino-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]ethanone
CID 130196661

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-[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;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1R)-1-piperidin-1-ylpropyl]-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-[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;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1R)-1-piperidin-1-ylpropyl]-2-pyridinyl]pyrimidin-2-amine (CID 159281494) 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-[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;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1R)-1-piperidin-1-ylpropyl]-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-[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;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1R)-1-piperidin-1-ylpropyl]-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-[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;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1R)-1-piperidin-1-ylpropyl]-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.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)N1CCCCC1.
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-[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;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1R)-1-piperidin-1-ylpropyl]-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is KYYYPUBZNVNFTI-PFIDZYFUSA-N. The full InChI is InChI=1S/3C33H43F2N9.2C29H34F2N8O.C28H33F2N7/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;2*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;1-5-23(36-11-7-6-8-12-36)19-9-10-25(31-15-19)34-28-32-16-22(30)26(35-28)20-13-21(29)27-24(14-20)37(17(2)3)18(4)33-27/h3*7-8,17-21,25,28H,6,9-16H2,1-5H3,(H,36,37,39,40);2*8-9,12-15,17,23H,6-7,10-11,16H2,1-5H3,(H,32,33,35,36);9-10,13-17,23H,5-8,11-12H2,1-4H3,(H,31,32,34,35)/t2*28-;;23-;;23-/m10.0.1/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-[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;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1R)-1-piperidin-1-ylpropyl]-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-[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;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1R)-1-piperidin-1-ylpropyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 3414.20 g/mol, XLogP of 35.45, 47 rotatable bonds, 6 hydrogen bond donors, and 50 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-[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;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1R)-1-piperidin-1-ylpropyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 159281494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).