4-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylbenzenesulfonamide

C16H19N7O4S2 — CID 59591683

IUPAC4-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Nc2nc(NC3CC3)c3c(S(C)(=O)=O)[nH]nc3n2)cc1
InChIInChI=1S/C16H19N7O4S2/c1-17-29(26,27)11-7-5-10(6-8-11)19-16-20-13(18-9-3-4-9)12-14(21-16)22-23-15(12)28(2,24)25/h5-9,17H,3-4H2,1-2H3,(H3,18,19,20,21,22,23)
InChIKeyUXLYVQDTGNUWGZ-UHFFFAOYSA-N
MW437.51 g/mol
LogP0.98
Rot. Bonds7

About 4-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylbenzenesulfonamide

4-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 59591683) has the molecular formula C16H19N7O4S2 and a molecular weight of 437.51 g/mol. Its IUPAC name is 4-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylbenzenesulfonamide
PubChem CID59591683
Molecular FormulaC16H19N7O4S2
Molecular Weight437.51 g/mol
Exact Mass437.09
IUPAC Name4-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Nc2nc(NC3CC3)c3c(S(C)(=O)=O)[nH]nc3n2)cc1
InChIInChI=1S/C16H19N7O4S2/c1-17-29(26,27)11-7-5-10(6-8-11)19-16-20-13(18-9-3-4-9)12-14(21-16)22-23-15(12)28(2,24)25/h5-9,17H,3-4H2,1-2H3,(H3,18,19,20,21,22,23)
InChIKeyUXLYVQDTGNUWGZ-UHFFFAOYSA-N
XLogP0.98
TPSA158.83 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylbenzenesulfonamide (CID 59591683) is 4-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(Nc2nc(NC3CC3)c3c(S(C)(=O)=O)[nH]nc3n2)cc1.
What is the InChIKey of 4-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylbenzenesulfonamide?
The InChIKey is UXLYVQDTGNUWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O4S2/c1-17-29(26,27)11-7-5-10(6-8-11)19-16-20-13(18-9-3-4-9)12-14(21-16)22-23-15(12)28(2,24)25/h5-9,17H,3-4H2,1-2H3,(H3,18,19,20,21,22,23).
What are the key properties of 4-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylbenzenesulfonamide?
4-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 437.51 g/mol, XLogP of 0.98, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 59591683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).