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

C26H35N5O4S — CID 72694213

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

4-[2-(butylamino)-5-(4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 72694213) has the molecular formula C26H35N5O4S and a molecular weight of 513.66 g/mol. Its IUPAC name is 4-[2-(butylamino)-5-(4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[2-(butylamino)-5-(4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
• PubChem CID: 72694213
• Molecular Formula: C26H35N5O4S
• Molecular Weight: 513.66 g/mol
• Exact Mass: 513.24
• IUPAC Name: 4-[2-(butylamino)-5-(4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
• SMILES: CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cn(C3CCC(O)CC3)c2n1
• InChI: InChI=1S/C26H35N5O4S/c1-2-3-12-27-26-28-17-23-24(18-31(25(23)29-26)20-6-8-21(32)9-7-20)19-4-10-22(11-5-19)36(33,34)30-13-15-35-16-14-30/h4-5,10-11,17-18,20-21,32H,2-3,6-9,12-16H2,1H3,(H,27,28,29)
• InChIKey: NDWOEUVAOGUXGP-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.66
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[2-(butylamino)-5-(4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 72694213) is 4-[2-(butylamino)-5-(4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

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

The canonical SMILES for 4-[2-(butylamino)-5-(4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cn(C3CCC(O)CC3)c2n1.

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

The InChIKey is NDWOEUVAOGUXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O4S/c1-2-3-12-27-26-28-17-23-24(18-31(25(23)29-26)20-6-8-21(32)9-7-20)19-4-10-22(11-5-19)36(33,34)30-13-15-35-16-14-30/h4-5,10-11,17-18,20-21,32H,2-3,6-9,12-16H2,1H3,(H,27,28,29).

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

4-[2-(butylamino)-5-(4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 513.66 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(butylamino)-5-(4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 72694213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).