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

C23H32N6O3S — CID 71289187

IUPAC4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-ethylbenzenesulfonamide
SMILESCCCCNc1ncc2c(-c3ccc(S(=O)(=O)NCC)cc3)nn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C23H32N6O3S/c1-3-5-14-24-23-25-15-20-21(16-6-12-19(13-7-16)33(31,32)26-4-2)28-29(22(20)27-23)17-8-10-18(30)11-9-17/h6-7,12-13,15,17-18,26,30H,3-5,8-11,14H2,1-2H3,(H,24,25,27)
InChIKeyVTMQYPWKWYVLIV-UHFFFAOYSA-N
MW472.62 g/mol
LogP3.48
Rot. Bonds9

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

4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-ethylbenzenesulfonamide (PubChem CID 71289187) has the molecular formula C23H32N6O3S and a molecular weight of 472.62 g/mol. Its IUPAC name is 4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-ethylbenzenesulfonamide
PubChem CID71289187
Molecular FormulaC23H32N6O3S
Molecular Weight472.62 g/mol
Exact Mass472.23
IUPAC Name4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-ethylbenzenesulfonamide
SMILESCCCCNc1ncc2c(-c3ccc(S(=O)(=O)NCC)cc3)nn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C23H32N6O3S/c1-3-5-14-24-23-25-15-20-21(16-6-12-19(13-7-16)33(31,32)26-4-2)28-29(22(20)27-23)17-8-10-18(30)11-9-17/h6-7,12-13,15,17-18,26,30H,3-5,8-11,14H2,1-2H3,(H,24,25,27)
InChIKeyVTMQYPWKWYVLIV-UHFFFAOYSA-N
XLogP3.48
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 ≤ 53.48
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)pyrazolo[3,4-d]pyrimidin-3-yl]-N-ethylbenzenesulfonamide?
The IUPAC name of 4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-ethylbenzenesulfonamide (CID 71289187) is 4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-ethylbenzenesulfonamide.
What is the SMILES notation for 4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-ethylbenzenesulfonamide?
The canonical SMILES for 4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-ethylbenzenesulfonamide is CCCCNc1ncc2c(-c3ccc(S(=O)(=O)NCC)cc3)nn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-ethylbenzenesulfonamide?
The InChIKey is VTMQYPWKWYVLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O3S/c1-3-5-14-24-23-25-15-20-21(16-6-12-19(13-7-16)33(31,32)26-4-2)28-29(22(20)27-23)17-8-10-18(30)11-9-17/h6-7,12-13,15,17-18,26,30H,3-5,8-11,14H2,1-2H3,(H,24,25,27).
What are the key properties of 4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-ethylbenzenesulfonamide?
4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-ethylbenzenesulfonamide has a molecular weight of 472.62 g/mol, XLogP of 3.48, 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)pyrazolo[3,4-d]pyrimidin-3-yl]-N-ethylbenzenesulfonamide is sourced from PubChem (CID 71289187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).