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

C29H42N6O3S — CID 166023969

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

4-[2-(butylamino)-5-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 166023969) has the molecular formula C29H42N6O3S and a molecular weight of 554.76 g/mol. Its IUPAC name is 4-[2-(butylamino)-5-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[2-(butylamino)-5-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
• PubChem CID: 166023969
• Molecular Formula: C29H42N6O3S
• Molecular Weight: 554.76 g/mol
• Exact Mass: 554.30
• IUPAC Name: 4-[2-(butylamino)-5-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
• SMILES: CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCN(C(C)C)CC4)cc3)cn(C3CCC(O)CC3)c2n1
• InChI: InChI=1S/C29H42N6O3S/c1-4-5-14-30-29-31-19-26-27(20-35(28(26)32-29)23-8-10-24(36)11-9-23)22-6-12-25(13-7-22)39(37,38)34-17-15-33(16-18-34)21(2)3/h6-7,12-13,19-21,23-24,36H,4-5,8-11,14-18H2,1-3H3,(H,30,31,32)
• InChIKey: CSVKICVFFJVDFR-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 103.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.76
LogP ≤ 5	4.50
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-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

The IUPAC name of 4-[2-(butylamino)-5-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 166023969) is 4-[2-(butylamino)-5-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

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

The canonical SMILES for 4-[2-(butylamino)-5-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCN(C(C)C)CC4)cc3)cn(C3CCC(O)CC3)c2n1.

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

The InChIKey is CSVKICVFFJVDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N6O3S/c1-4-5-14-30-29-31-19-26-27(20-35(28(26)32-29)23-8-10-24(36)11-9-23)22-6-12-25(13-7-22)39(37,38)34-17-15-33(16-18-34)21(2)3/h6-7,12-13,19-21,23-24,36H,4-5,8-11,14-18H2,1-3H3,(H,30,31,32).

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

4-[2-(butylamino)-5-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 554.76 g/mol, XLogP of 4.50, 9 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-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 166023969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).