4-[2-[[(2R)-1,1-difluoropropan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1,1-difluoropropan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-methyl-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;1-methyl-4-[5-[4-[(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-[[(2S)-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-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

C211H297F13N42O7 — CID 167663717

IUPAC4-[2-[[(2R)-1,1-difluoropropan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1,1-difluoropropan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-methyl-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;1-methyl-4-[5-[4-[(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-[[(2S)-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-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCC(C)N1CCN(Cc2ccc(-c3cn(C4CCC(C)(O)CC4)c4nc(NCCC(F)(F)F)ncc34)cc2)CC1.CC(C)N1CCN(Cc2ccc(-c3cn(C4CCC(O)CC4)c4nc(N[C@@H](C)C(F)F)ncc34)cc2)CC1.CC(C)N1CCN(Cc2ccc(-c3cn(C4CCC(O)CC4)c4nc(N[C@@H](C)CC(F)(F)F)ncc34)cc2)CC1.CC(C)N1CCN(Cc2ccc(-c3cn(C4CCC(O)CC4)c4nc(N[C@H](C)C(F)F)ncc34)cc2)CC1.CC(C)N1CCN(Cc2ccc(-c3cn(C4CCC(O)CC4)c4nc(N[C@H](C)CC(F)(F)F)ncc34)cc2)CC1.CCC[C@@H](C)Nc1ncc2c(-c3ccc(CN4CCN(C(C)C)CC4)cc3)cn(C3CCC(C)(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(-c3ccc(CN4CCN(C(C)C)CC4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C32H48N6O.C31H46N6O.3C30H41F3N6O.2C29H40F2N6O/c1-6-7-24(4)34-31-33-20-28-29(22-38(30(28)35-31)27-12-14-32(5,39)15-13-27)26-10-8-25(9-11-26)21-36-16-18-37(19-17-36)23(2)3;1-5-6-23(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*1-20(2)38-14-12-37(13-15-38)18-22-4-6-23(7-5-22)27-19-39(24-8-10-25(40)11-9-24)28-26(27)17-34-29(36-28)35-21(3)16-30(31,32)33;1-21(2)38-16-14-37(15-17-38)19-22-4-6-23(7-5-22)26-20-39(24-8-10-29(3,40)11-9-24)27-25(26)18-35-28(36-27)34-13-12-30(31,32)33;2*1-19(2)36-14-12-35(13-15-36)17-21-4-6-22(7-5-21)26-18-37(23-8-10-24(38)11-9-23)28-25(26)16-32-29(34-28)33-20(3)27(30)31/h8-11,20,22-24,27,39H,6-7,12-19,21H2,1-5H3,(H,33,34,35);7-10,19,21-23,26-27,38H,5-6,11-18,20H2,1-4H3,(H,32,33,34);2*4-7,17,19-21,24-25,40H,8-16,18H2,1-3H3,(H,34,35,36);4-7,18,20-21,24,40H,8-17,19H2,1-3H3,(H,34,35,36);2*4-7,16,18-20,23-24,27,38H,8-15,17H2,1-3H3,(H,32,33,34)/t24-,27?,32?;23-,26?,27?;2*21-,24?,25?;;2*20-,23?,24?/m1010.10/s1
InChIKeySICBLKZUQUQNPC-RLPJXRAFSA-N
MW3780.96 g/mol
LogP39.68
Rot. Bonds58

About 4-[2-[[(2R)-1,1-difluoropropan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1,1-difluoropropan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-methyl-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;1-methyl-4-[5-[4-[(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-[[(2S)-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-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

4-[2-[[(2R)-1,1-difluoropropan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1,1-difluoropropan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-methyl-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;1-methyl-4-[5-[4-[(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-[[(2S)-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-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 167663717) has the molecular formula C211H297F13N42O7 and a molecular weight of 3780.96 g/mol. Its IUPAC name is 4-[2-[[(2R)-1,1-difluoropropan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1,1-difluoropropan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-methyl-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;1-methyl-4-[5-[4-[(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-[[(2S)-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-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-[[(2R)-1,1-difluoropropan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1,1-difluoropropan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-methyl-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;1-methyl-4-[5-[4-[(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-[[(2S)-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-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
PubChem CID167663717
Molecular FormulaC211H297F13N42O7
Molecular Weight3780.96 g/mol
Exact Mass3778.40
IUPAC Name4-[2-[[(2R)-1,1-difluoropropan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1,1-difluoropropan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-methyl-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;1-methyl-4-[5-[4-[(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-[[(2S)-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-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCC(C)N1CCN(Cc2ccc(-c3cn(C4CCC(C)(O)CC4)c4nc(NCCC(F)(F)F)ncc34)cc2)CC1.CC(C)N1CCN(Cc2ccc(-c3cn(C4CCC(O)CC4)c4nc(N[C@@H](C)C(F)F)ncc34)cc2)CC1.CC(C)N1CCN(Cc2ccc(-c3cn(C4CCC(O)CC4)c4nc(N[C@@H](C)CC(F)(F)F)ncc34)cc2)CC1.CC(C)N1CCN(Cc2ccc(-c3cn(C4CCC(O)CC4)c4nc(N[C@H](C)C(F)F)ncc34)cc2)CC1.CC(C)N1CCN(Cc2ccc(-c3cn(C4CCC(O)CC4)c4nc(N[C@H](C)CC(F)(F)F)ncc34)cc2)CC1.CCC[C@@H](C)Nc1ncc2c(-c3ccc(CN4CCN(C(C)C)CC4)cc3)cn(C3CCC(C)(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(-c3ccc(CN4CCN(C(C)C)CC4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C32H48N6O.C31H46N6O.3C30H41F3N6O.2C29H40F2N6O/c1-6-7-24(4)34-31-33-20-28-29(22-38(30(28)35-31)27-12-14-32(5,39)15-13-27)26-10-8-25(9-11-26)21-36-16-18-37(19-17-36)23(2)3;1-5-6-23(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*1-20(2)38-14-12-37(13-15-38)18-22-4-6-23(7-5-22)27-19-39(24-8-10-25(40)11-9-24)28-26(27)17-34-29(36-28)35-21(3)16-30(31,32)33;1-21(2)38-16-14-37(15-17-38)19-22-4-6-23(7-5-22)26-20-39(24-8-10-29(3,40)11-9-24)27-25(26)18-35-28(36-27)34-13-12-30(31,32)33;2*1-19(2)36-14-12-35(13-15-36)17-21-4-6-22(7-5-21)26-18-37(23-8-10-24(38)11-9-23)28-25(26)16-32-29(34-28)33-20(3)27(30)31/h8-11,20,22-24,27,39H,6-7,12-19,21H2,1-5H3,(H,33,34,35);7-10,19,21-23,26-27,38H,5-6,11-18,20H2,1-4H3,(H,32,33,34);2*4-7,17,19-21,24-25,40H,8-16,18H2,1-3H3,(H,34,35,36);4-7,18,20-21,24,40H,8-17,19H2,1-3H3,(H,34,35,36);2*4-7,16,18-20,23-24,27,38H,8-15,17H2,1-3H3,(H,32,33,34)/t24-,27?,32?;23-,26?,27?;2*21-,24?,25?;;2*20-,23?,24?/m1010.10/s1
InChIKeySICBLKZUQUQNPC-RLPJXRAFSA-N
XLogP39.68
TPSA486.15 Ų
H-Bond Donors14
H-Bond Acceptors49
Rotatable Bonds58
Heavy Atoms273
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003780.96
LogP ≤ 539.68
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1049

Analyze 4-[2-[[(2R)-1,1-difluoropropan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1,1-difluoropropan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-methyl-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;1-methyl-4-[5-[4-[(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-[[(2S)-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-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]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-[[(2R)-1,1-difluoropropan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1,1-difluoropropan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-methyl-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;1-methyl-4-[5-[4-[(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-[[(2S)-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-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-[[(2R)-1,1-difluoropropan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1,1-difluoropropan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-methyl-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;1-methyl-4-[5-[4-[(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-[[(2S)-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-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 167663717) is 4-[2-[[(2R)-1,1-difluoropropan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1,1-difluoropropan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-methyl-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;1-methyl-4-[5-[4-[(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-[[(2S)-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-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-[[(2R)-1,1-difluoropropan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1,1-difluoropropan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-methyl-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;1-methyl-4-[5-[4-[(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-[[(2S)-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-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-[[(2R)-1,1-difluoropropan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1,1-difluoropropan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-methyl-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;1-methyl-4-[5-[4-[(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-[[(2S)-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-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CC(C)N1CCN(Cc2ccc(-c3cn(C4CCC(C)(O)CC4)c4nc(NCCC(F)(F)F)ncc34)cc2)CC1.CC(C)N1CCN(Cc2ccc(-c3cn(C4CCC(O)CC4)c4nc(N[C@@H](C)C(F)F)ncc34)cc2)CC1.CC(C)N1CCN(Cc2ccc(-c3cn(C4CCC(O)CC4)c4nc(N[C@@H](C)CC(F)(F)F)ncc34)cc2)CC1.CC(C)N1CCN(Cc2ccc(-c3cn(C4CCC(O)CC4)c4nc(N[C@H](C)C(F)F)ncc34)cc2)CC1.CC(C)N1CCN(Cc2ccc(-c3cn(C4CCC(O)CC4)c4nc(N[C@H](C)CC(F)(F)F)ncc34)cc2)CC1.CCC[C@@H](C)Nc1ncc2c(-c3ccc(CN4CCN(C(C)C)CC4)cc3)cn(C3CCC(C)(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-[[(2R)-1,1-difluoropropan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1,1-difluoropropan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-methyl-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;1-methyl-4-[5-[4-[(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-[[(2S)-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-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The InChIKey is SICBLKZUQUQNPC-RLPJXRAFSA-N. The full InChI is InChI=1S/C32H48N6O.C31H46N6O.3C30H41F3N6O.2C29H40F2N6O/c1-6-7-24(4)34-31-33-20-28-29(22-38(30(28)35-31)27-12-14-32(5,39)15-13-27)26-10-8-25(9-11-26)21-36-16-18-37(19-17-36)23(2)3;1-5-6-23(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*1-20(2)38-14-12-37(13-15-38)18-22-4-6-23(7-5-22)27-19-39(24-8-10-25(40)11-9-24)28-26(27)17-34-29(36-28)35-21(3)16-30(31,32)33;1-21(2)38-16-14-37(15-17-38)19-22-4-6-23(7-5-22)26-20-39(24-8-10-29(3,40)11-9-24)27-25(26)18-35-28(36-27)34-13-12-30(31,32)33;2*1-19(2)36-14-12-35(13-15-36)17-21-4-6-22(7-5-21)26-18-37(23-8-10-24(38)11-9-23)28-25(26)16-32-29(34-28)33-20(3)27(30)31/h8-11,20,22-24,27,39H,6-7,12-19,21H2,1-5H3,(H,33,34,35);7-10,19,21-23,26-27,38H,5-6,11-18,20H2,1-4H3,(H,32,33,34);2*4-7,17,19-21,24-25,40H,8-16,18H2,1-3H3,(H,34,35,36);4-7,18,20-21,24,40H,8-17,19H2,1-3H3,(H,34,35,36);2*4-7,16,18-20,23-24,27,38H,8-15,17H2,1-3H3,(H,32,33,34)/t24-,27?,32?;23-,26?,27?;2*21-,24?,25?;;2*20-,23?,24?/m1010.10/s1.
What are the key properties of 4-[2-[[(2R)-1,1-difluoropropan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1,1-difluoropropan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-methyl-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;1-methyl-4-[5-[4-[(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-[[(2S)-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-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
4-[2-[[(2R)-1,1-difluoropropan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1,1-difluoropropan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-methyl-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;1-methyl-4-[5-[4-[(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-[[(2S)-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-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 3780.96 g/mol, XLogP of 39.68, 58 rotatable bonds, 14 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2R)-1,1-difluoropropan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1,1-difluoropropan-2-yl]amino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-methyl-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;1-methyl-4-[5-[4-[(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-[[(2S)-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-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 167663717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).