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

C27H31FN6O3S — CID 71289188

IUPAC4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-fluorophenyl)benzenesulfonamide
SMILESCCCCNc1ncc2c(-c3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)nn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C27H31FN6O3S/c1-2-3-16-29-27-30-17-24-25(32-34(26(24)31-27)21-10-12-22(35)13-11-21)18-4-14-23(15-5-18)38(36,37)33-20-8-6-19(28)7-9-20/h4-9,14-15,17,21-22,33,35H,2-3,10-13,16H2,1H3,(H,29,30,31)
InChIKeyGXWFXXCSKZZNLX-UHFFFAOYSA-N
MW538.65 g/mol
LogP5.12
Rot. Bonds9

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

4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-fluorophenyl)benzenesulfonamide (PubChem CID 71289188) has the molecular formula C27H31FN6O3S and a molecular weight of 538.65 g/mol. Its IUPAC name is 4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-fluorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-fluorophenyl)benzenesulfonamide
PubChem CID71289188
Molecular FormulaC27H31FN6O3S
Molecular Weight538.65 g/mol
Exact Mass538.22
IUPAC Name4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-fluorophenyl)benzenesulfonamide
SMILESCCCCNc1ncc2c(-c3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)nn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C27H31FN6O3S/c1-2-3-16-29-27-30-17-24-25(32-34(26(24)31-27)21-10-12-22(35)13-11-21)18-4-14-23(15-5-18)38(36,37)33-20-8-6-19(28)7-9-20/h4-9,14-15,17,21-22,33,35H,2-3,10-13,16H2,1H3,(H,29,30,31)
InChIKeyGXWFXXCSKZZNLX-UHFFFAOYSA-N
XLogP5.12
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 55.12
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-(4-fluorophenyl)benzenesulfonamide?
The IUPAC name of 4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-fluorophenyl)benzenesulfonamide (CID 71289188) is 4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-fluorophenyl)benzenesulfonamide.
What is the SMILES notation for 4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-fluorophenyl)benzenesulfonamide?
The canonical SMILES for 4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-fluorophenyl)benzenesulfonamide is CCCCNc1ncc2c(-c3ccc(S(=O)(=O)Nc4ccc(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-(4-fluorophenyl)benzenesulfonamide?
The InChIKey is GXWFXXCSKZZNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O3S/c1-2-3-16-29-27-30-17-24-25(32-34(26(24)31-27)21-10-12-22(35)13-11-21)18-4-14-23(15-5-18)38(36,37)33-20-8-6-19(28)7-9-20/h4-9,14-15,17,21-22,33,35H,2-3,10-13,16H2,1H3,(H,29,30,31).
What are the key properties of 4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-fluorophenyl)benzenesulfonamide?
4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-fluorophenyl)benzenesulfonamide has a molecular weight of 538.65 g/mol, XLogP of 5.12, 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-(4-fluorophenyl)benzenesulfonamide is sourced from PubChem (CID 71289188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).