bis(4-[2-(butylamino)-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);4-[2-(butylamino)-5-[4-[(1-methylpiperidin-4-yl)amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

C84H118N16O3 — CID 157326654

About bis(4-[2-(butylamino)-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);4-[2-(butylamino)-5-[4-[(1-methylpiperidin-4-yl)amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

bis(4-[2-(butylamino)-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);4-[2-(butylamino)-5-[4-[(1-methylpiperidin-4-yl)amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 157326654) has the molecular formula C84H118N16O3 and a molecular weight of 1399.98 g/mol. Its IUPAC name is bis(4-[2-(butylamino)-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);4-[2-(butylamino)-5-[4-[(1-methylpiperidin-4-yl)amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: bis(4-[2-(butylamino)-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);4-[2-(butylamino)-5-[4-[(1-methylpiperidin-4-yl)amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
• PubChem CID: 157326654
• Molecular Formula: C84H118N16O3
• Molecular Weight: 1399.98 g/mol
• Exact Mass: 1398.96
• IUPAC Name: bis(4-[2-(butylamino)-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);4-[2-(butylamino)-5-[4-[(1-methylpiperidin-4-yl)amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
• SMILES: CCCCNc1ncc2c(-c3ccc(NC4CCCCC4)cc3)cn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(-c3ccc(NC4CCCCC4)cc3)cn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(-c3ccc(NC4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1
• InChI: InChI=1S/C28H40N6O.2C28H39N5O/c1-3-4-15-29-28-30-18-25-26(19-34(27(25)32-28)23-9-11-24(35)12-10-23)20-5-7-21(8-6-20)31-22-13-16-33(2)17-14-22;2*1-2-3-17-29-28-30-18-25-26(19-33(27(25)32-28)23-13-15-24(34)16-14-23)20-9-11-22(12-10-20)31-21-7-5-4-6-8-21/h5-8,18-19,22-24,31,35H,3-4,9-17H2,1-2H3,(H,29,30,32);2*9-12,18-19,21,23-24,31,34H,2-8,13-17H2,1H3,(H,29,30,32)
• InChIKey: BEUOEMMJPFFBCU-UHFFFAOYSA-N
• XLogP: 18.35
• TPSA: 228.24 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1399.98
LogP ≤ 5	18.35
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(4-[2-(butylamino)-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);4-[2-(butylamino)-5-[4-[(1-methylpiperidin-4-yl)amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

The IUPAC name of bis(4-[2-(butylamino)-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);4-[2-(butylamino)-5-[4-[(1-methylpiperidin-4-yl)amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 157326654) is bis(4-[2-(butylamino)-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);4-[2-(butylamino)-5-[4-[(1-methylpiperidin-4-yl)amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

What is the SMILES notation for bis(4-[2-(butylamino)-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);4-[2-(butylamino)-5-[4-[(1-methylpiperidin-4-yl)amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

The canonical SMILES for bis(4-[2-(butylamino)-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);4-[2-(butylamino)-5-[4-[(1-methylpiperidin-4-yl)amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCCCNc1ncc2c(-c3ccc(NC4CCCCC4)cc3)cn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(-c3ccc(NC4CCCCC4)cc3)cn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(-c3ccc(NC4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1.

What is the InChIKey of bis(4-[2-(butylamino)-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);4-[2-(butylamino)-5-[4-[(1-methylpiperidin-4-yl)amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

The InChIKey is BEUOEMMJPFFBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O.2C28H39N5O/c1-3-4-15-29-28-30-18-25-26(19-34(27(25)32-28)23-9-11-24(35)12-10-23)20-5-7-21(8-6-20)31-22-13-16-33(2)17-14-22;2*1-2-3-17-29-28-30-18-25-26(19-33(27(25)32-28)23-13-15-24(34)16-14-23)20-9-11-22(12-10-20)31-21-7-5-4-6-8-21/h5-8,18-19,22-24,31,35H,3-4,9-17H2,1-2H3,(H,29,30,32);2*9-12,18-19,21,23-24,31,34H,2-8,13-17H2,1H3,(H,29,30,32).

What are the key properties of bis(4-[2-(butylamino)-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);4-[2-(butylamino)-5-[4-[(1-methylpiperidin-4-yl)amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

bis(4-[2-(butylamino)-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);4-[2-(butylamino)-5-[4-[(1-methylpiperidin-4-yl)amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 1399.98 g/mol, XLogP of 18.35, 24 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-[2-(butylamino)-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);4-[2-(butylamino)-5-[4-[(1-methylpiperidin-4-yl)amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 157326654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).