N-[4-[[6-(butylamino)-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexyl]methanesulfonamide

C23H31FN6O2S — CID 71289140

IUPACN-[4-[[6-(butylamino)-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexyl]methanesulfonamide
SMILESCCCCNc1ncc2c(-c3ccc(F)cc3)nn(CC3CCC(NS(C)(=O)=O)CC3)c2n1
InChIInChI=1S/C23H31FN6O2S/c1-3-4-13-25-23-26-14-20-21(17-7-9-18(24)10-8-17)28-30(22(20)27-23)15-16-5-11-19(12-6-16)29-33(2,31)32/h7-10,14,16,19,29H,3-6,11-13,15H2,1-2H3,(H,25,26,27)
InChIKeyCHLHKBOYPIWJQE-UHFFFAOYSA-N
MW474.61 g/mol
LogP3.95
Rot. Bonds9

About N-[4-[[6-(butylamino)-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexyl]methanesulfonamide

N-[4-[[6-(butylamino)-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexyl]methanesulfonamide (PubChem CID 71289140) has the molecular formula C23H31FN6O2S and a molecular weight of 474.61 g/mol. Its IUPAC name is N-[4-[[6-(butylamino)-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[6-(butylamino)-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexyl]methanesulfonamide
PubChem CID71289140
Molecular FormulaC23H31FN6O2S
Molecular Weight474.61 g/mol
Exact Mass474.22
IUPAC NameN-[4-[[6-(butylamino)-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexyl]methanesulfonamide
SMILESCCCCNc1ncc2c(-c3ccc(F)cc3)nn(CC3CCC(NS(C)(=O)=O)CC3)c2n1
InChIInChI=1S/C23H31FN6O2S/c1-3-4-13-25-23-26-14-20-21(17-7-9-18(24)10-8-17)28-30(22(20)27-23)15-16-5-11-19(12-6-16)29-33(2,31)32/h7-10,14,16,19,29H,3-6,11-13,15H2,1-2H3,(H,25,26,27)
InChIKeyCHLHKBOYPIWJQE-UHFFFAOYSA-N
XLogP3.95
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[4-[[6-(butylamino)-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexyl]methanesulfonamide?
The IUPAC name of N-[4-[[6-(butylamino)-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexyl]methanesulfonamide (CID 71289140) is N-[4-[[6-(butylamino)-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[6-(butylamino)-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexyl]methanesulfonamide?
The canonical SMILES for N-[4-[[6-(butylamino)-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexyl]methanesulfonamide is CCCCNc1ncc2c(-c3ccc(F)cc3)nn(CC3CCC(NS(C)(=O)=O)CC3)c2n1.
What is the InChIKey of N-[4-[[6-(butylamino)-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexyl]methanesulfonamide?
The InChIKey is CHLHKBOYPIWJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN6O2S/c1-3-4-13-25-23-26-14-20-21(17-7-9-18(24)10-8-17)28-30(22(20)27-23)15-16-5-11-19(12-6-16)29-33(2,31)32/h7-10,14,16,19,29H,3-6,11-13,15H2,1-2H3,(H,25,26,27).
What are the key properties of N-[4-[[6-(butylamino)-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexyl]methanesulfonamide?
N-[4-[[6-(butylamino)-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexyl]methanesulfonamide has a molecular weight of 474.61 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-(butylamino)-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 71289140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).