4-N-cyclopropyl-6-N-(2,3-difluorophenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

C15H14F2N6O2S — CID 59591733

IUPAC4-N-cyclopropyl-6-N-(2,3-difluorophenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCS(=O)(=O)c1[nH]nc2nc(Nc3cccc(F)c3F)nc(NC3CC3)c12
InChIInChI=1S/C15H14F2N6O2S/c1-26(24,25)14-10-12(18-7-5-6-7)20-15(21-13(10)22-23-14)19-9-4-2-3-8(16)11(9)17/h2-4,7H,5-6H2,1H3,(H3,18,19,20,21,22,23)
InChIKeyJPAPLWINVFUBOL-UHFFFAOYSA-N
MW380.38 g/mol
LogP2.35
Rot. Bonds5

About 4-N-cyclopropyl-6-N-(2,3-difluorophenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

4-N-cyclopropyl-6-N-(2,3-difluorophenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 59591733) has the molecular formula C15H14F2N6O2S and a molecular weight of 380.38 g/mol. Its IUPAC name is 4-N-cyclopropyl-6-N-(2,3-difluorophenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-cyclopropyl-6-N-(2,3-difluorophenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID59591733
Molecular FormulaC15H14F2N6O2S
Molecular Weight380.38 g/mol
Exact Mass380.09
IUPAC Name4-N-cyclopropyl-6-N-(2,3-difluorophenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCS(=O)(=O)c1[nH]nc2nc(Nc3cccc(F)c3F)nc(NC3CC3)c12
InChIInChI=1S/C15H14F2N6O2S/c1-26(24,25)14-10-12(18-7-5-6-7)20-15(21-13(10)22-23-14)19-9-4-2-3-8(16)11(9)17/h2-4,7H,5-6H2,1H3,(H3,18,19,20,21,22,23)
InChIKeyJPAPLWINVFUBOL-UHFFFAOYSA-N
XLogP2.35
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopropyl-6-N-(2,3-difluorophenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-cyclopropyl-6-N-(2,3-difluorophenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 59591733) is 4-N-cyclopropyl-6-N-(2,3-difluorophenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-cyclopropyl-6-N-(2,3-difluorophenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-cyclopropyl-6-N-(2,3-difluorophenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine is CS(=O)(=O)c1[nH]nc2nc(Nc3cccc(F)c3F)nc(NC3CC3)c12.
What is the InChIKey of 4-N-cyclopropyl-6-N-(2,3-difluorophenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is JPAPLWINVFUBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N6O2S/c1-26(24,25)14-10-12(18-7-5-6-7)20-15(21-13(10)22-23-14)19-9-4-2-3-8(16)11(9)17/h2-4,7H,5-6H2,1H3,(H3,18,19,20,21,22,23).
What are the key properties of 4-N-cyclopropyl-6-N-(2,3-difluorophenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?
4-N-cyclopropyl-6-N-(2,3-difluorophenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 380.38 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopropyl-6-N-(2,3-difluorophenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 59591733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).