4-[6-(butylamino)-1-[(4-hydroxycyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzenesulfonamide

C23H32N6O3S — CID 71289192

IUPAC4-[6-(butylamino)-1-[(4-hydroxycyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzenesulfonamide
SMILESCCCCNc1ncc2c(-c3ccc(S(=O)(=O)NC)cc3)nn(CC3CCC(O)CC3)c2n1
InChIInChI=1S/C23H32N6O3S/c1-3-4-13-25-23-26-14-20-21(17-7-11-19(12-8-17)33(31,32)24-2)28-29(22(20)27-23)15-16-5-9-18(30)10-6-16/h7-8,11-12,14,16,18,24,30H,3-6,9-10,13,15H2,1-2H3,(H,25,26,27)
InChIKeyRWQMEKFOKYDKMB-UHFFFAOYSA-N
MW472.62 g/mol
LogP3.16
Rot. Bonds9

About 4-[6-(butylamino)-1-[(4-hydroxycyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzenesulfonamide

4-[6-(butylamino)-1-[(4-hydroxycyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzenesulfonamide (PubChem CID 71289192) has the molecular formula C23H32N6O3S and a molecular weight of 472.62 g/mol. Its IUPAC name is 4-[6-(butylamino)-1-[(4-hydroxycyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[6-(butylamino)-1-[(4-hydroxycyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzenesulfonamide
PubChem CID71289192
Molecular FormulaC23H32N6O3S
Molecular Weight472.62 g/mol
Exact Mass472.23
IUPAC Name4-[6-(butylamino)-1-[(4-hydroxycyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzenesulfonamide
SMILESCCCCNc1ncc2c(-c3ccc(S(=O)(=O)NC)cc3)nn(CC3CCC(O)CC3)c2n1
InChIInChI=1S/C23H32N6O3S/c1-3-4-13-25-23-26-14-20-21(17-7-11-19(12-8-17)33(31,32)24-2)28-29(22(20)27-23)15-16-5-9-18(30)10-6-16/h7-8,11-12,14,16,18,24,30H,3-6,9-10,13,15H2,1-2H3,(H,25,26,27)
InChIKeyRWQMEKFOKYDKMB-UHFFFAOYSA-N
XLogP3.16
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[6-(butylamino)-1-[(4-hydroxycyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[6-(butylamino)-1-[(4-hydroxycyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzenesulfonamide (CID 71289192) is 4-[6-(butylamino)-1-[(4-hydroxycyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[6-(butylamino)-1-[(4-hydroxycyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[6-(butylamino)-1-[(4-hydroxycyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzenesulfonamide is CCCCNc1ncc2c(-c3ccc(S(=O)(=O)NC)cc3)nn(CC3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[6-(butylamino)-1-[(4-hydroxycyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzenesulfonamide?
The InChIKey is RWQMEKFOKYDKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O3S/c1-3-4-13-25-23-26-14-20-21(17-7-11-19(12-8-17)33(31,32)24-2)28-29(22(20)27-23)15-16-5-9-18(30)10-6-16/h7-8,11-12,14,16,18,24,30H,3-6,9-10,13,15H2,1-2H3,(H,25,26,27).
What are the key properties of 4-[6-(butylamino)-1-[(4-hydroxycyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzenesulfonamide?
4-[6-(butylamino)-1-[(4-hydroxycyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzenesulfonamide has a molecular weight of 472.62 g/mol, XLogP of 3.16, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(butylamino)-1-[(4-hydroxycyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 71289192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).