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

C29H35N5O — CID 163766649

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

4-[[5-(4-anilinophenyl)-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexan-1-ol (PubChem CID 163766649) has the molecular formula C29H35N5O and a molecular weight of 469.63 g/mol. Its IUPAC name is 4-[[5-(4-anilinophenyl)-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[[5-(4-anilinophenyl)-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexan-1-ol
• PubChem CID: 163766649
• Molecular Formula: C29H35N5O
• Molecular Weight: 469.63 g/mol
• Exact Mass: 469.28
• IUPAC Name: 4-[[5-(4-anilinophenyl)-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexan-1-ol
• SMILES: CCCCNc1ncc2c(-c3ccc(Nc4ccccc4)cc3)cn(CC3CCC(O)CC3)c2n1
• InChI: InChI=1S/C29H35N5O/c1-2-3-17-30-29-31-18-26-27(20-34(28(26)33-29)19-21-9-15-25(35)16-10-21)22-11-13-24(14-12-22)32-23-7-5-4-6-8-23/h4-8,11-14,18,20-21,25,32,35H,2-3,9-10,15-17,19H2,1H3,(H,30,31,33)
• InChIKey: MCWCRRXBQYKJPU-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 75.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.63
LogP ≤ 5	6.61
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]methyl]cyclohexan-1-ol?

The IUPAC name of 4-[[5-(4-anilinophenyl)-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexan-1-ol (CID 163766649) is 4-[[5-(4-anilinophenyl)-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexan-1-ol.

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

The canonical SMILES for 4-[[5-(4-anilinophenyl)-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexan-1-ol is CCCCNc1ncc2c(-c3ccc(Nc4ccccc4)cc3)cn(CC3CCC(O)CC3)c2n1.

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

The InChIKey is MCWCRRXBQYKJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O/c1-2-3-17-30-29-31-18-26-27(20-34(28(26)33-29)19-21-9-15-25(35)16-10-21)22-11-13-24(14-12-22)32-23-7-5-4-6-8-23/h4-8,11-14,18,20-21,25,32,35H,2-3,9-10,15-17,19H2,1H3,(H,30,31,33).

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

4-[[5-(4-anilinophenyl)-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexan-1-ol has a molecular weight of 469.63 g/mol, XLogP of 6.61, 9 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]methyl]cyclohexan-1-ol is sourced from PubChem (CID 163766649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).