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

C27H37N5O3S — CID 89495720

IUPAC4-[2-(butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(n1)c(C1CCC(O)CC1)cn2-c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C27H37N5O3S/c1-2-3-15-28-27-29-18-25-26(30-27)24(20-7-11-22(33)12-8-20)19-32(25)21-9-13-23(14-10-21)36(34,35)31-16-5-4-6-17-31/h9-10,13-14,18-20,22,33H,2-8,11-12,15-17H2,1H3,(H,28,29,30)
InChIKeyULQDYMNINJNEFP-UHFFFAOYSA-N
MW511.69 g/mol
LogP4.83
Rot. Bonds8

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

4-[2-(butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 89495720) 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[3,2-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-(butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-ol
PubChem CID89495720
Molecular FormulaC27H37N5O3S
Molecular Weight511.69 g/mol
Exact Mass511.26
IUPAC Name4-[2-(butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(n1)c(C1CCC(O)CC1)cn2-c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C27H37N5O3S/c1-2-3-15-28-27-29-18-25-26(30-27)24(20-7-11-22(33)12-8-20)19-32(25)21-9-13-23(14-10-21)36(34,35)31-16-5-4-6-17-31/h9-10,13-14,18-20,22,33H,2-8,11-12,15-17H2,1H3,(H,28,29,30)
InChIKeyULQDYMNINJNEFP-UHFFFAOYSA-N
XLogP4.83
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 ≤ 54.83
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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Related Compounds

BB-823
CID 9954410
4-[2-(Butylamino)-5-[3-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 89495775
N-[4-[(1R,5S)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenyl-butyl]benzenesulfonamide
CID 50943793
N-tert-butyl-3-[2-[4-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
CID 57398441
4-[2-(2-Cyclopropylethylamino)-5-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 89495748
4-[5-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118443597
N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-purin-9-ylacetamide
CID 145999663
N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2-(8-methylpurin-9-yl)acetamide
CID 145999774
N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(8-methylpurin-9-yl)acetamide
CID 146000110
1-(Benzenesulfonyl)-2-phenyl-4-piperazin-1-ylimidazo[4,5-c]pyridine
CID 162665888
US10479795, Example 81
CID 132261028
4-[2-(Butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 89495723

Frequently Asked Questions

What is the IUPAC name of 4-[2-(butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-(butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 89495720) is 4-[2-(butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-(butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-(butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-ol is CCCCNc1ncc2c(n1)c(C1CCC(O)CC1)cn2-c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 4-[2-(butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-ol?
The InChIKey is ULQDYMNINJNEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O3S/c1-2-3-15-28-27-29-18-25-26(30-27)24(20-7-11-22(33)12-8-20)19-32(25)21-9-13-23(14-10-21)36(34,35)31-16-5-4-6-17-31/h9-10,13-14,18-20,22,33H,2-8,11-12,15-17H2,1H3,(H,28,29,30).
What are the key properties of 4-[2-(butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-ol?
4-[2-(butylamino)-5-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 511.69 g/mol, XLogP of 4.83, 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[3,2-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 89495720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).