5-(5-fluoro-6-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-N-methyl-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine

C20H20FN7O2S — CID 67420758

IUPAC5-(5-fluoro-6-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-N-methyl-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cc(C)cc(S(C)(=O)=O)c2)ncc1-c1[nH]nc2nc(C)c(F)cc12
InChIInChI=1S/C20H20FN7O2S/c1-10-5-12(7-13(6-10)31(4,29)30)25-20-23-9-15(18(22-3)26-20)17-14-8-16(21)11(2)24-19(14)28-27-17/h5-9H,1-4H3,(H,24,27,28)(H2,22,23,25,26)
InChIKeyAQLVQYQIZCUPDZ-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.36
Rot. Bonds5

About 5-(5-fluoro-6-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-N-methyl-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine

5-(5-fluoro-6-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-N-methyl-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 67420758) has the molecular formula C20H20FN7O2S and a molecular weight of 441.49 g/mol. Its IUPAC name is 5-(5-fluoro-6-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-N-methyl-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(5-fluoro-6-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-N-methyl-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID67420758
Molecular FormulaC20H20FN7O2S
Molecular Weight441.49 g/mol
Exact Mass441.14
IUPAC Name5-(5-fluoro-6-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-N-methyl-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cc(C)cc(S(C)(=O)=O)c2)ncc1-c1[nH]nc2nc(C)c(F)cc12
InChIInChI=1S/C20H20FN7O2S/c1-10-5-12(7-13(6-10)31(4,29)30)25-20-23-9-15(18(22-3)26-20)17-14-8-16(21)11(2)24-19(14)28-27-17/h5-9H,1-4H3,(H,24,27,28)(H2,22,23,25,26)
InChIKeyAQLVQYQIZCUPDZ-UHFFFAOYSA-N
XLogP3.36
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-6-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-N-methyl-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(5-fluoro-6-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-N-methyl-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine (CID 67420758) is 5-(5-fluoro-6-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-N-methyl-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(5-fluoro-6-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-N-methyl-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(5-fluoro-6-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-N-methyl-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine is CNc1nc(Nc2cc(C)cc(S(C)(=O)=O)c2)ncc1-c1[nH]nc2nc(C)c(F)cc12.
What is the InChIKey of 5-(5-fluoro-6-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-N-methyl-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is AQLVQYQIZCUPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN7O2S/c1-10-5-12(7-13(6-10)31(4,29)30)25-20-23-9-15(18(22-3)26-20)17-14-8-16(21)11(2)24-19(14)28-27-17/h5-9H,1-4H3,(H,24,27,28)(H2,22,23,25,26).
What are the key properties of 5-(5-fluoro-6-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-N-methyl-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine?
5-(5-fluoro-6-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-N-methyl-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 441.49 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-6-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-N-methyl-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 67420758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).