4-[2-(butylamino)-5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-[(1S)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(cyclopropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(3,3-difluoropropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2R)-pentan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(1S)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

C241H341F11N48O8 — CID 167625904

IUPAC4-[2-(butylamino)-5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-[(1S)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(cyclopropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(3,3-difluoropropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2R)-pentan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(1S)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCC(C)N1CCN(Cc2ccc(-c3cn(C4CCC(O)CC4)c4nc(NC5CC5)ncc34)cc2)CC1.CC(C)N1CCN(Cc2ccc(-c3cn(C4CCC(O)CC4)c4nc(NCCC(F)(F)F)ncc34)cc2)C[C@@H]1C.CC(C)N1CCN(Cc2ccc(-c3cn(C4CCC(O)CC4)c4nc(NCCC(F)F)ncc34)cc2)CC1.CC(C)N1CCN([C@@H](C)c2ccc(-c3cn(C4CCC(O)CC4)c4nc(NCCC(F)(F)F)ncc34)cc2)CC1.CC(C)N1CCN([C@H](C)c2ccc(-c3cn(C4CCC(O)CC4)c4nc(NCCC(F)(F)F)ncc34)cc2)CC1.CCCCNc1ncc2c(-c3ccc([C@@H](C)N4CCN(C(C)C)CC4)cc3)cn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(-c3ccc([C@H](C)N4CCN(C(C)C)CC4)cc3)cn(C3CCC(O)CC3)c2n1.CCC[C@@H](C)Nc1ncc2c(-c3ccc(CN4CCN(C(C)C)CC4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/3C31H46N6O.3C30H41F3N6O.C29H40F2N6O.C29H40N6O/c1-5-6-23(4)33-31-32-19-28-29(21-37(30(28)34-31)26-11-13-27(38)14-12-26)25-9-7-24(8-10-25)20-35-15-17-36(18-16-35)22(2)3;2*1-5-6-15-32-31-33-20-28-29(21-37(30(28)34-31)26-11-13-27(38)14-12-26)25-9-7-24(8-10-25)23(4)36-18-16-35(17-19-36)22(2)3;2*1-20(2)37-14-16-38(17-15-37)21(3)22-4-6-23(7-5-22)27-19-39(24-8-10-25(40)11-9-24)28-26(27)18-35-29(36-28)34-13-12-30(31,32)33;1-20(2)38-15-14-37(17-21(38)3)18-22-4-6-23(7-5-22)27-19-39(24-8-10-25(40)11-9-24)28-26(27)16-35-29(36-28)34-13-12-30(31,32)33;1-20(2)36-15-13-35(14-16-36)18-21-3-5-22(6-4-21)26-19-37(23-7-9-24(38)10-8-23)28-25(26)17-33-29(34-28)32-12-11-27(30)31;1-20(2)34-15-13-33(14-16-34)18-21-3-5-22(6-4-21)27-19-35(24-9-11-25(36)12-10-24)28-26(27)17-30-29(32-28)31-23-7-8-23/h7-10,19,21-23,26-27,38H,5-6,11-18,20H2,1-4H3,(H,32,33,34);2*7-10,20-23,26-27,38H,5-6,11-19H2,1-4H3,(H,32,33,34);2*4-7,18-21,24-25,40H,8-17H2,1-3H3,(H,34,35,36);4-7,16,19-21,24-25,40H,8-15,17-18H2,1-3H3,(H,34,35,36);3-6,17,19-20,23-24,27,38H,7-16,18H2,1-2H3,(H,32,33,34);3-6,17,19-20,23-25,36H,7-16,18H2,1-2H3,(H,30,31,32)/t3*23-,26?,27?;3*21-,24?,25?;;/m110100../s1
InChIKeyNCCVABMYMYAOOQ-CGJBYFTNSA-N
MW4247.68 g/mol
LogP45.19
Rot. Bonds67

About 4-[2-(butylamino)-5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-[(1S)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(cyclopropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(3,3-difluoropropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2R)-pentan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(1S)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

4-[2-(butylamino)-5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-[(1S)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(cyclopropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(3,3-difluoropropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2R)-pentan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(1S)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 167625904) has the molecular formula C241H341F11N48O8 and a molecular weight of 4247.68 g/mol. Its IUPAC name is 4-[2-(butylamino)-5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-[(1S)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(cyclopropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(3,3-difluoropropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2R)-pentan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(1S)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-(butylamino)-5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-[(1S)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(cyclopropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(3,3-difluoropropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2R)-pentan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(1S)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
PubChem CID167625904
Molecular FormulaC241H341F11N48O8
Molecular Weight4247.68 g/mol
Exact Mass4244.76
IUPAC Name4-[2-(butylamino)-5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-[(1S)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(cyclopropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(3,3-difluoropropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2R)-pentan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(1S)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCC(C)N1CCN(Cc2ccc(-c3cn(C4CCC(O)CC4)c4nc(NC5CC5)ncc34)cc2)CC1.CC(C)N1CCN(Cc2ccc(-c3cn(C4CCC(O)CC4)c4nc(NCCC(F)(F)F)ncc34)cc2)C[C@@H]1C.CC(C)N1CCN(Cc2ccc(-c3cn(C4CCC(O)CC4)c4nc(NCCC(F)F)ncc34)cc2)CC1.CC(C)N1CCN([C@@H](C)c2ccc(-c3cn(C4CCC(O)CC4)c4nc(NCCC(F)(F)F)ncc34)cc2)CC1.CC(C)N1CCN([C@H](C)c2ccc(-c3cn(C4CCC(O)CC4)c4nc(NCCC(F)(F)F)ncc34)cc2)CC1.CCCCNc1ncc2c(-c3ccc([C@@H](C)N4CCN(C(C)C)CC4)cc3)cn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(-c3ccc([C@H](C)N4CCN(C(C)C)CC4)cc3)cn(C3CCC(O)CC3)c2n1.CCC[C@@H](C)Nc1ncc2c(-c3ccc(CN4CCN(C(C)C)CC4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/3C31H46N6O.3C30H41F3N6O.C29H40F2N6O.C29H40N6O/c1-5-6-23(4)33-31-32-19-28-29(21-37(30(28)34-31)26-11-13-27(38)14-12-26)25-9-7-24(8-10-25)20-35-15-17-36(18-16-35)22(2)3;2*1-5-6-15-32-31-33-20-28-29(21-37(30(28)34-31)26-11-13-27(38)14-12-26)25-9-7-24(8-10-25)23(4)36-18-16-35(17-19-36)22(2)3;2*1-20(2)37-14-16-38(17-15-37)21(3)22-4-6-23(7-5-22)27-19-39(24-8-10-25(40)11-9-24)28-26(27)18-35-29(36-28)34-13-12-30(31,32)33;1-20(2)38-15-14-37(17-21(38)3)18-22-4-6-23(7-5-22)27-19-39(24-8-10-25(40)11-9-24)28-26(27)16-35-29(36-28)34-13-12-30(31,32)33;1-20(2)36-15-13-35(14-16-36)18-21-3-5-22(6-4-21)26-19-37(23-7-9-24(38)10-8-23)28-25(26)17-33-29(34-28)32-12-11-27(30)31;1-20(2)34-15-13-33(14-16-34)18-21-3-5-22(6-4-21)27-19-35(24-9-11-25(36)12-10-24)28-26(27)17-30-29(32-28)31-23-7-8-23/h7-10,19,21-23,26-27,38H,5-6,11-18,20H2,1-4H3,(H,32,33,34);2*7-10,20-23,26-27,38H,5-6,11-19H2,1-4H3,(H,32,33,34);2*4-7,18-21,24-25,40H,8-17H2,1-3H3,(H,34,35,36);4-7,16,19-21,24-25,40H,8-15,17-18H2,1-3H3,(H,34,35,36);3-6,17,19-20,23-24,27,38H,7-16,18H2,1-2H3,(H,32,33,34);3-6,17,19-20,23-25,36H,7-16,18H2,1-2H3,(H,30,31,32)/t3*23-,26?,27?;3*21-,24?,25?;;/m110100../s1
InChIKeyNCCVABMYMYAOOQ-CGJBYFTNSA-N
XLogP45.19
TPSA555.60 Ų
H-Bond Donors16
H-Bond Acceptors56
Rotatable Bonds67
Heavy Atoms308
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004247.68
LogP ≤ 545.19
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1056

Analyze 4-[2-(butylamino)-5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-[(1S)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(cyclopropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(3,3-difluoropropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2R)-pentan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(1S)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(butylamino)-5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-[(1S)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(cyclopropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(3,3-difluoropropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2R)-pentan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(1S)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-(butylamino)-5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-[(1S)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(cyclopropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(3,3-difluoropropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2R)-pentan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(1S)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 167625904) is 4-[2-(butylamino)-5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-[(1S)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(cyclopropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(3,3-difluoropropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2R)-pentan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(1S)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-(butylamino)-5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-[(1S)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(cyclopropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(3,3-difluoropropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2R)-pentan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(1S)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-(butylamino)-5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-[(1S)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(cyclopropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(3,3-difluoropropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2R)-pentan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(1S)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CC(C)N1CCN(Cc2ccc(-c3cn(C4CCC(O)CC4)c4nc(NC5CC5)ncc34)cc2)CC1.CC(C)N1CCN(Cc2ccc(-c3cn(C4CCC(O)CC4)c4nc(NCCC(F)(F)F)ncc34)cc2)C[C@@H]1C.CC(C)N1CCN(Cc2ccc(-c3cn(C4CCC(O)CC4)c4nc(NCCC(F)F)ncc34)cc2)CC1.CC(C)N1CCN([C@@H](C)c2ccc(-c3cn(C4CCC(O)CC4)c4nc(NCCC(F)(F)F)ncc34)cc2)CC1.CC(C)N1CCN([C@H](C)c2ccc(-c3cn(C4CCC(O)CC4)c4nc(NCCC(F)(F)F)ncc34)cc2)CC1.CCCCNc1ncc2c(-c3ccc([C@@H](C)N4CCN(C(C)C)CC4)cc3)cn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(-c3ccc([C@H](C)N4CCN(C(C)C)CC4)cc3)cn(C3CCC(O)CC3)c2n1.CCC[C@@H](C)Nc1ncc2c(-c3ccc(CN4CCN(C(C)C)CC4)cc3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[2-(butylamino)-5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-[(1S)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(cyclopropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(3,3-difluoropropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2R)-pentan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(1S)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The InChIKey is NCCVABMYMYAOOQ-CGJBYFTNSA-N. The full InChI is InChI=1S/3C31H46N6O.3C30H41F3N6O.C29H40F2N6O.C29H40N6O/c1-5-6-23(4)33-31-32-19-28-29(21-37(30(28)34-31)26-11-13-27(38)14-12-26)25-9-7-24(8-10-25)20-35-15-17-36(18-16-35)22(2)3;2*1-5-6-15-32-31-33-20-28-29(21-37(30(28)34-31)26-11-13-27(38)14-12-26)25-9-7-24(8-10-25)23(4)36-18-16-35(17-19-36)22(2)3;2*1-20(2)37-14-16-38(17-15-37)21(3)22-4-6-23(7-5-22)27-19-39(24-8-10-25(40)11-9-24)28-26(27)18-35-29(36-28)34-13-12-30(31,32)33;1-20(2)38-15-14-37(17-21(38)3)18-22-4-6-23(7-5-22)27-19-39(24-8-10-25(40)11-9-24)28-26(27)16-35-29(36-28)34-13-12-30(31,32)33;1-20(2)36-15-13-35(14-16-36)18-21-3-5-22(6-4-21)26-19-37(23-7-9-24(38)10-8-23)28-25(26)17-33-29(34-28)32-12-11-27(30)31;1-20(2)34-15-13-33(14-16-34)18-21-3-5-22(6-4-21)27-19-35(24-9-11-25(36)12-10-24)28-26(27)17-30-29(32-28)31-23-7-8-23/h7-10,19,21-23,26-27,38H,5-6,11-18,20H2,1-4H3,(H,32,33,34);2*7-10,20-23,26-27,38H,5-6,11-19H2,1-4H3,(H,32,33,34);2*4-7,18-21,24-25,40H,8-17H2,1-3H3,(H,34,35,36);4-7,16,19-21,24-25,40H,8-15,17-18H2,1-3H3,(H,34,35,36);3-6,17,19-20,23-24,27,38H,7-16,18H2,1-2H3,(H,32,33,34);3-6,17,19-20,23-25,36H,7-16,18H2,1-2H3,(H,30,31,32)/t3*23-,26?,27?;3*21-,24?,25?;;/m110100../s1.
What are the key properties of 4-[2-(butylamino)-5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-[(1S)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(cyclopropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(3,3-difluoropropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2R)-pentan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(1S)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
4-[2-(butylamino)-5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-[(1S)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(cyclopropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(3,3-difluoropropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2R)-pentan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(1S)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 4247.68 g/mol, XLogP of 45.19, 67 rotatable bonds, 16 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(butylamino)-5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-[(1S)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(cyclopropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(3,3-difluoropropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2R)-pentan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(1R)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(1S)-1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 167625904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).