4-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol

C24H32N6O3S — CID 71289225

IUPAC4-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCC4)cc3)nn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C24H32N6O3S/c1-2-3-13-25-24-26-16-21-22(28-30(23(21)27-24)18-7-9-19(31)10-8-18)17-5-11-20(12-6-17)34(32,33)29-14-4-15-29/h5-6,11-12,16,18-19,31H,2-4,7-10,13-15H2,1H3,(H,25,26,27)
InChIKeyIRMSFLMMCDOYQT-UHFFFAOYSA-N
MW484.63 g/mol
LogP3.58
Rot. Bonds8

About 4-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol

4-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol (PubChem CID 71289225) has the molecular formula C24H32N6O3S and a molecular weight of 484.63 g/mol. Its IUPAC name is 4-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
PubChem CID71289225
Molecular FormulaC24H32N6O3S
Molecular Weight484.63 g/mol
Exact Mass484.23
IUPAC Name4-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCC4)cc3)nn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C24H32N6O3S/c1-2-3-13-25-24-26-16-21-22(28-30(23(21)27-24)18-7-9-19(31)10-8-18)17-5-11-20(12-6-17)34(32,33)29-14-4-15-29/h5-6,11-12,16,18-19,31H,2-4,7-10,13-15H2,1H3,(H,25,26,27)
InChIKeyIRMSFLMMCDOYQT-UHFFFAOYSA-N
XLogP3.58
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-ethylbenzenesulfonamide
CID 71289187
4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(piperidin-4-ylmethyl)benzenesulfonamide
CID 71289211
4-[3-bromo-6-(butylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;3-bromo-N-butyl-2H-pyrazolo[3,4-d]pyrimidin-6-amine;bis(4-[6-(butylamino)-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol);4-chlorocyclohexan-1-ol;(4-pyrrolidin-1-ylsulfonylphenyl)boronic acid
CID 159705366
4-[6-(butylamino)-3-(4-piperazin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;ethyl 2-[2-[2-[2-[2-[4-[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylpiperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetate;ethyl 2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]acetate
CID 167607070
4-[6-(butylamino)-1-[(4-hydroxycyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonic acid
CID 88890588
4-[6-(butylamino)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
CID 166023851
4-[6-amino-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
CID 71280835
4-[2-(butylamino)-5-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 166023969
4-[6-(butylamino)-1-[(4-hydroxycyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzenesulfonamide
CID 71289192
N-butyl-1-cyclohexyl-3-(3-fluoro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 144944042
4-[3-[4-(piperazin-1-ylmethyl)phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
CID 167243104
1-[2-(propylamino)pyrimidin-5-yl]sulfonylpiperidin-4-ol
CID 62142988

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
The IUPAC name of 4-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol (CID 71289225) is 4-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol is CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCC4)cc3)nn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
The InChIKey is IRMSFLMMCDOYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O3S/c1-2-3-13-25-24-26-16-21-22(28-30(23(21)27-24)18-7-9-19(31)10-8-18)17-5-11-20(12-6-17)34(32,33)29-14-4-15-29/h5-6,11-12,16,18-19,31H,2-4,7-10,13-15H2,1H3,(H,25,26,27).
What are the key properties of 4-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
4-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol has a molecular weight of 484.63 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 71289225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).