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

C27H37N5O3S — CID 89495723

IUPAC4-[2-(butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C27H37N5O3S/c1-2-3-15-28-27-29-18-24-25(19-32(26(24)30-27)21-9-11-22(33)12-10-21)20-7-13-23(14-8-20)36(34,35)31-16-5-4-6-17-31/h7-8,13-14,18-19,21-22,33H,2-6,9-12,15-17H2,1H3,(H,28,29,30)
InChIKeyJNOZPOGAIWIGDX-UHFFFAOYSA-N
MW511.69 g/mol
LogP4.96
Rot. Bonds8

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

4-[2-(butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 89495723) has the molecular formula C27H37N5O3S and a molecular weight of 511.69 g/mol. Its IUPAC name is 4-[2-(butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-(butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
PubChem CID89495723
Molecular FormulaC27H37N5O3S
Molecular Weight511.69 g/mol
Exact Mass511.26
IUPAC Name4-[2-(butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C27H37N5O3S/c1-2-3-15-28-27-29-18-24-25(19-32(26(24)30-27)21-9-11-22(33)12-10-21)20-7-13-23(14-8-20)36(34,35)31-16-5-4-6-17-31/h7-8,13-14,18-19,21-22,33H,2-6,9-12,15-17H2,1H3,(H,28,29,30)
InChIKeyJNOZPOGAIWIGDX-UHFFFAOYSA-N
XLogP4.96
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.69
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-(butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 89495723) is 4-[2-(butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-(butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-(butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[2-(butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The InChIKey is JNOZPOGAIWIGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O3S/c1-2-3-15-28-27-29-18-24-25(19-32(26(24)30-27)21-9-11-22(33)12-10-21)20-7-13-23(14-8-20)36(34,35)31-16-5-4-6-17-31/h7-8,13-14,18-19,21-22,33H,2-6,9-12,15-17H2,1H3,(H,28,29,30).
What are the key properties of 4-[2-(butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
4-[2-(butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 511.69 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 89495723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).