4-[5-[4-(azepan-4-ylamino)phenyl]-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

C28H40N6O — CID 118446459

About 4-[5-[4-(azepan-4-ylamino)phenyl]-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

4-[5-[4-(azepan-4-ylamino)phenyl]-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 118446459) has the molecular formula C28H40N6O and a molecular weight of 476.67 g/mol. Its IUPAC name is 4-[5-[4-(azepan-4-ylamino)phenyl]-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[5-[4-(azepan-4-ylamino)phenyl]-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
• PubChem CID: 118446459
• Molecular Formula: C28H40N6O
• Molecular Weight: 476.67 g/mol
• Exact Mass: 476.33
• IUPAC Name: 4-[5-[4-(azepan-4-ylamino)phenyl]-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
• SMILES: CCCCNc1ncc2c(-c3ccc(NC4CCCNCC4)cc3)cn(C3CCC(O)CC3)c2n1
• InChI: InChI=1S/C28H40N6O/c1-2-3-16-30-28-31-18-25-26(19-34(27(25)33-28)23-10-12-24(35)13-11-23)20-6-8-22(9-7-20)32-21-5-4-15-29-17-14-21/h6-9,18-19,21,23-24,29,32,35H,2-5,10-17H2,1H3,(H,30,31,33)
• InChIKey: KMDUVZLDXOHFPQ-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 87.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.67
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(azepan-4-ylamino)phenyl]-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

The IUPAC name of 4-[5-[4-(azepan-4-ylamino)phenyl]-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 118446459) is 4-[5-[4-(azepan-4-ylamino)phenyl]-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

What is the SMILES notation for 4-[5-[4-(azepan-4-ylamino)phenyl]-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

The canonical SMILES for 4-[5-[4-(azepan-4-ylamino)phenyl]-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCCCNc1ncc2c(-c3ccc(NC4CCCNCC4)cc3)cn(C3CCC(O)CC3)c2n1.

What is the InChIKey of 4-[5-[4-(azepan-4-ylamino)phenyl]-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

The InChIKey is KMDUVZLDXOHFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O/c1-2-3-16-30-28-31-18-25-26(19-34(27(25)33-28)23-10-12-24(35)13-11-23)20-6-8-22(9-7-20)32-21-5-4-15-29-17-14-21/h6-9,18-19,21,23-24,29,32,35H,2-5,10-17H2,1H3,(H,30,31,33).

What are the key properties of 4-[5-[4-(azepan-4-ylamino)phenyl]-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

4-[5-[4-(azepan-4-ylamino)phenyl]-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 476.67 g/mol, XLogP of 5.34, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-(azepan-4-ylamino)phenyl]-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 118446459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).