N-methyl-3-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-4-propan-2-yloxybenzenesulfonamide

C16H20N6O3S — CID 70648662

IUPACN-methyl-3-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-4-propan-2-yloxybenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OC(C)C)c(Nc2ncnc3n[nH]c(C)c23)c1
InChIInChI=1S/C16H20N6O3S/c1-9(2)25-13-6-5-11(26(23,24)17-4)7-12(13)20-15-14-10(3)21-22-16(14)19-8-18-15/h5-9,17H,1-4H3,(H2,18,19,20,21,22)
InChIKeyDZWZCLHAGWZTJB-UHFFFAOYSA-N
MW376.44 g/mol
LogP2.10
Rot. Bonds6

About N-methyl-3-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-4-propan-2-yloxybenzenesulfonamide

N-methyl-3-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-4-propan-2-yloxybenzenesulfonamide (PubChem CID 70648662) has the molecular formula C16H20N6O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is N-methyl-3-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-4-propan-2-yloxybenzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-4-propan-2-yloxybenzenesulfonamide
PubChem CID70648662
Molecular FormulaC16H20N6O3S
Molecular Weight376.44 g/mol
Exact Mass376.13
IUPAC NameN-methyl-3-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-4-propan-2-yloxybenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OC(C)C)c(Nc2ncnc3n[nH]c(C)c23)c1
InChIInChI=1S/C16H20N6O3S/c1-9(2)25-13-6-5-11(26(23,24)17-4)7-12(13)20-15-14-10(3)21-22-16(14)19-8-18-15/h5-9,17H,1-4H3,(H2,18,19,20,21,22)
InChIKeyDZWZCLHAGWZTJB-UHFFFAOYSA-N
XLogP2.10
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-4-propan-2-yloxybenzenesulfonamide?
The IUPAC name of N-methyl-3-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-4-propan-2-yloxybenzenesulfonamide (CID 70648662) is N-methyl-3-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-4-propan-2-yloxybenzenesulfonamide.
What is the SMILES notation for N-methyl-3-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-4-propan-2-yloxybenzenesulfonamide?
The canonical SMILES for N-methyl-3-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-4-propan-2-yloxybenzenesulfonamide is CNS(=O)(=O)c1ccc(OC(C)C)c(Nc2ncnc3n[nH]c(C)c23)c1.
What is the InChIKey of N-methyl-3-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-4-propan-2-yloxybenzenesulfonamide?
The InChIKey is DZWZCLHAGWZTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O3S/c1-9(2)25-13-6-5-11(26(23,24)17-4)7-12(13)20-15-14-10(3)21-22-16(14)19-8-18-15/h5-9,17H,1-4H3,(H2,18,19,20,21,22).
What are the key properties of N-methyl-3-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-4-propan-2-yloxybenzenesulfonamide?
N-methyl-3-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-4-propan-2-yloxybenzenesulfonamide has a molecular weight of 376.44 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-4-propan-2-yloxybenzenesulfonamide is sourced from PubChem (CID 70648662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).