4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[2-(4-fluorophenyl)ethyl]benzenesulfonamide

C29H35FN6O3S — CID 71289210

IUPAC4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[2-(4-fluorophenyl)ethyl]benzenesulfonamide
SMILESCCCCNc1ncc2c(-c3ccc(S(=O)(=O)NCCc4ccc(F)cc4)cc3)nn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C29H35FN6O3S/c1-2-3-17-31-29-32-19-26-27(35-36(28(26)34-29)23-10-12-24(37)13-11-23)21-6-14-25(15-7-21)40(38,39)33-18-16-20-4-8-22(30)9-5-20/h4-9,14-15,19,23-24,33,37H,2-3,10-13,16-18H2,1H3,(H,31,32,34)
InChIKeyNIQMWUJVDSHGGJ-UHFFFAOYSA-N
MW566.70 g/mol
LogP4.84
Rot. Bonds11

About 4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[2-(4-fluorophenyl)ethyl]benzenesulfonamide

4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[2-(4-fluorophenyl)ethyl]benzenesulfonamide (PubChem CID 71289210) has the molecular formula C29H35FN6O3S and a molecular weight of 566.70 g/mol. Its IUPAC name is 4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[2-(4-fluorophenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[2-(4-fluorophenyl)ethyl]benzenesulfonamide
PubChem CID71289210
Molecular FormulaC29H35FN6O3S
Molecular Weight566.70 g/mol
Exact Mass566.25
IUPAC Name4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[2-(4-fluorophenyl)ethyl]benzenesulfonamide
SMILESCCCCNc1ncc2c(-c3ccc(S(=O)(=O)NCCc4ccc(F)cc4)cc3)nn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C29H35FN6O3S/c1-2-3-17-31-29-32-19-26-27(35-36(28(26)34-29)23-10-12-24(37)13-11-23)21-6-14-25(15-7-21)40(38,39)33-18-16-20-4-8-22(30)9-5-20/h4-9,14-15,19,23-24,33,37H,2-3,10-13,16-18H2,1H3,(H,31,32,34)
InChIKeyNIQMWUJVDSHGGJ-UHFFFAOYSA-N
XLogP4.84
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.70
LogP ≤ 54.84
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-[2-(4-fluorophenyl)ethyl]benzenesulfonamide?
The IUPAC name of 4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[2-(4-fluorophenyl)ethyl]benzenesulfonamide (CID 71289210) is 4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[2-(4-fluorophenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[2-(4-fluorophenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[2-(4-fluorophenyl)ethyl]benzenesulfonamide is CCCCNc1ncc2c(-c3ccc(S(=O)(=O)NCCc4ccc(F)cc4)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-[2-(4-fluorophenyl)ethyl]benzenesulfonamide?
The InChIKey is NIQMWUJVDSHGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN6O3S/c1-2-3-17-31-29-32-19-26-27(35-36(28(26)34-29)23-10-12-24(37)13-11-23)21-6-14-25(15-7-21)40(38,39)33-18-16-20-4-8-22(30)9-5-20/h4-9,14-15,19,23-24,33,37H,2-3,10-13,16-18H2,1H3,(H,31,32,34).
What are the key properties of 4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[2-(4-fluorophenyl)ethyl]benzenesulfonamide?
4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[2-(4-fluorophenyl)ethyl]benzenesulfonamide has a molecular weight of 566.70 g/mol, XLogP of 4.84, 11 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-[2-(4-fluorophenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 71289210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).