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

C21H28N6O3S — CID 71289195

IUPAC4-[6-(butylamino)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzenesulfonamide
SMILESCCCCNc1ncc2c(-c3ccc(S(=O)(=O)NC)cc3)nn(C3CCOCC3)c2n1
InChIInChI=1S/C21H28N6O3S/c1-3-4-11-23-21-24-14-18-19(15-5-7-17(8-6-15)31(28,29)22-2)26-27(20(18)25-21)16-9-12-30-13-10-16/h5-8,14,16,22H,3-4,9-13H2,1-2H3,(H,23,24,25)
InChIKeyVPJZTESHTUGJHX-UHFFFAOYSA-N
MW444.56 g/mol
LogP2.96
Rot. Bonds8

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

4-[6-(butylamino)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzenesulfonamide (PubChem CID 71289195) has the molecular formula C21H28N6O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is 4-[6-(butylamino)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[6-(butylamino)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzenesulfonamide
PubChem CID71289195
Molecular FormulaC21H28N6O3S
Molecular Weight444.56 g/mol
Exact Mass444.19
IUPAC Name4-[6-(butylamino)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzenesulfonamide
SMILESCCCCNc1ncc2c(-c3ccc(S(=O)(=O)NC)cc3)nn(C3CCOCC3)c2n1
InChIInChI=1S/C21H28N6O3S/c1-3-4-11-23-21-24-14-18-19(15-5-7-17(8-6-15)31(28,29)22-2)26-27(20(18)25-21)16-9-12-30-13-10-16/h5-8,14,16,22H,3-4,9-13H2,1-2H3,(H,23,24,25)
InChIKeyVPJZTESHTUGJHX-UHFFFAOYSA-N
XLogP2.96
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.96
H-Bond Donors ≤ 52
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-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[6-(butylamino)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzenesulfonamide (CID 71289195) is 4-[6-(butylamino)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[6-(butylamino)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[6-(butylamino)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzenesulfonamide is CCCCNc1ncc2c(-c3ccc(S(=O)(=O)NC)cc3)nn(C3CCOCC3)c2n1.
What is the InChIKey of 4-[6-(butylamino)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzenesulfonamide?
The InChIKey is VPJZTESHTUGJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3S/c1-3-4-11-23-21-24-14-18-19(15-5-7-17(8-6-15)31(28,29)22-2)26-27(20(18)25-21)16-9-12-30-13-10-16/h5-8,14,16,22H,3-4,9-13H2,1-2H3,(H,23,24,25).
What are the key properties of 4-[6-(butylamino)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzenesulfonamide?
4-[6-(butylamino)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzenesulfonamide has a molecular weight of 444.56 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(butylamino)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 71289195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).