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

C28H33N5O — CID 118446435

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

4-[5-(4-anilinophenyl)-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 118446435) has the molecular formula C28H33N5O and a molecular weight of 455.61 g/mol. Its IUPAC name is 4-[5-(4-anilinophenyl)-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[5-(4-anilinophenyl)-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
• PubChem CID: 118446435
• Molecular Formula: C28H33N5O
• Molecular Weight: 455.61 g/mol
• Exact Mass: 455.27
• IUPAC Name: 4-[5-(4-anilinophenyl)-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
• SMILES: CCCCNc1ncc2c(-c3ccc(Nc4ccccc4)cc3)cn(C3CCC(O)CC3)c2n1
• InChI: InChI=1S/C28H33N5O/c1-2-3-17-29-28-30-18-25-26(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/h4-12,18-19,23-24,31,34H,2-3,13-17H2,1H3,(H,29,30,32)
• InChIKey: QZIANMAYEYYSQX-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 75.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.61
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-anilinophenyl)-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

The IUPAC name of 4-[5-(4-anilinophenyl)-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 118446435) is 4-[5-(4-anilinophenyl)-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

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

The canonical SMILES for 4-[5-(4-anilinophenyl)-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCCCNc1ncc2c(-c3ccc(Nc4ccccc4)cc3)cn(C3CCC(O)CC3)c2n1.

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

The InChIKey is QZIANMAYEYYSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O/c1-2-3-17-29-28-30-18-25-26(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/h4-12,18-19,23-24,31,34H,2-3,13-17H2,1H3,(H,29,30,32).

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

4-[5-(4-anilinophenyl)-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 455.61 g/mol, XLogP of 6.53, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(4-anilinophenyl)-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 118446435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).