4-[2-[[(2R)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-5-hydroxypentan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;methane;4-[2-[[(2S)-5-methoxypentan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

C125H194N24O6 — CID 159586974

About 4-[2-[[(2R)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-5-hydroxypentan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;methane;4-[2-[[(2S)-5-methoxypentan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

4-[2-[[(2R)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-5-hydroxypentan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;methane;4-[2-[[(2S)-5-methoxypentan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 159586974) has the molecular formula C125H194N24O6 and a molecular weight of 2129.09 g/mol. Its IUPAC name is 4-[2-[[(2R)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-5-hydroxypentan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;methane;4-[2-[[(2S)-5-methoxypentan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[2-[[(2R)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-5-hydroxypentan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;methane;4-[2-[[(2S)-5-methoxypentan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
• PubChem CID: 159586974
• Molecular Formula: C125H194N24O6
• Molecular Weight: 2129.09 g/mol
• Exact Mass: 2127.56
• IUPAC Name: 4-[2-[[(2R)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-5-hydroxypentan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;methane;4-[2-[[(2S)-5-methoxypentan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
• SMILES: C.C.C.C.CCCCC[C@@H](C)Nc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1.CCCCC[C@H](C)Nc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1.COCCC[C@H](C)Nc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1.C[C@@H](CCCO)Nc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1
• InChI: InChI=1S/2C31H46N6O.C30H44N6O2.C29H42N6O2.4CH4/c2*1-4-5-6-7-23(2)33-31-32-20-28-29(22-37(30(28)34-31)26-12-14-27(38)15-13-26)25-10-8-24(9-11-25)21-36-18-16-35(3)17-19-36;1-22(5-4-18-38-3)32-30-31-19-27-28(21-36(29(27)33-30)25-10-12-26(37)13-11-25)24-8-6-23(7-9-24)20-35-16-14-34(2)15-17-35;1-21(4-3-17-36)31-29-30-18-26-27(20-35(28(26)32-29)24-9-11-25(37)12-10-24)23-7-5-22(6-8-23)19-34-15-13-33(2)14-16-34;;;;/h2*8-11,20,22-23,26-27,38H,4-7,12-19,21H2,1-3H3,(H,32,33,34);6-9,19,21-22,25-26,37H,4-5,10-18,20H2,1-3H3,(H,31,32,33);5-8,18,20-21,24-25,36-37H,3-4,9-17,19H2,1-2H3,(H,30,31,32);4*1H4/t2*23-,26?,27?;22-,25?,26?;21-,24?,25?;;;;/m1000..../s1
• InChIKey: MJSWYVIOIVAWOI-HVXMWYMQSA-N
• XLogP: 22.39
• TPSA: 307.26 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 39
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2129.09
LogP ≤ 5	22.39
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2R)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-5-hydroxypentan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;methane;4-[2-[[(2S)-5-methoxypentan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

The IUPAC name of 4-[2-[[(2R)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-5-hydroxypentan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;methane;4-[2-[[(2S)-5-methoxypentan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 159586974) is 4-[2-[[(2R)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-5-hydroxypentan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;methane;4-[2-[[(2S)-5-methoxypentan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

What is the SMILES notation for 4-[2-[[(2R)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-5-hydroxypentan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;methane;4-[2-[[(2S)-5-methoxypentan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

The canonical SMILES for 4-[2-[[(2R)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-5-hydroxypentan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;methane;4-[2-[[(2S)-5-methoxypentan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is C.C.C.C.CCCCC[C@@H](C)Nc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1.CCCCC[C@H](C)Nc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1.COCCC[C@H](C)Nc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1.C[C@@H](CCCO)Nc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1.

What is the InChIKey of 4-[2-[[(2R)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-5-hydroxypentan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;methane;4-[2-[[(2S)-5-methoxypentan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

The InChIKey is MJSWYVIOIVAWOI-HVXMWYMQSA-N. The full InChI is InChI=1S/2C31H46N6O.C30H44N6O2.C29H42N6O2.4CH4/c2*1-4-5-6-7-23(2)33-31-32-20-28-29(22-37(30(28)34-31)26-12-14-27(38)15-13-26)25-10-8-24(9-11-25)21-36-18-16-35(3)17-19-36;1-22(5-4-18-38-3)32-30-31-19-27-28(21-36(29(27)33-30)25-10-12-26(37)13-11-25)24-8-6-23(7-9-24)20-35-16-14-34(2)15-17-35;1-21(4-3-17-36)31-29-30-18-26-27(20-35(28(26)32-29)24-9-11-25(37)12-10-24)23-7-5-22(6-8-23)19-34-15-13-33(2)14-16-34;;;;/h2*8-11,20,22-23,26-27,38H,4-7,12-19,21H2,1-3H3,(H,32,33,34);6-9,19,21-22,25-26,37H,4-5,10-18,20H2,1-3H3,(H,31,32,33);5-8,18,20-21,24-25,36-37H,3-4,9-17,19H2,1-2H3,(H,30,31,32);4*1H4/t2*23-,26?,27?;22-,25?,26?;21-,24?,25?;;;;/m1000..../s1.

What are the key properties of 4-[2-[[(2R)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-5-hydroxypentan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;methane;4-[2-[[(2S)-5-methoxypentan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

4-[2-[[(2R)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-5-hydroxypentan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;methane;4-[2-[[(2S)-5-methoxypentan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 2129.09 g/mol, XLogP of 22.39, 39 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(2R)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-5-hydroxypentan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;methane;4-[2-[[(2S)-5-methoxypentan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 159586974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).