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

C19H18FN7O2S — CID 71224773

IUPAC5-(3,4-dimethyl-5-methylsulfonylphenyl)-4-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(-c2cnc(N)nc2Nc2[nH]nc3ncc(F)cc23)cc(S(C)(=O)=O)c1C
InChIInChI=1S/C19H18FN7O2S/c1-9-4-11(5-15(10(9)2)30(3,28)29)14-8-23-19(21)25-17(14)24-18-13-6-12(20)7-22-16(13)26-27-18/h4-8H,1-3H3,(H4,21,22,23,24,25,26,27)
InChIKeyIOWGIJFBOVZKQA-UHFFFAOYSA-N
MW427.47 g/mol
LogP2.90
Rot. Bonds4

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

5-(3,4-dimethyl-5-methylsulfonylphenyl)-4-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidine-2,4-diamine (PubChem CID 71224773) has the molecular formula C19H18FN7O2S and a molecular weight of 427.47 g/mol. Its IUPAC name is 5-(3,4-dimethyl-5-methylsulfonylphenyl)-4-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(3,4-dimethyl-5-methylsulfonylphenyl)-4-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidine-2,4-diamine
PubChem CID71224773
Molecular FormulaC19H18FN7O2S
Molecular Weight427.47 g/mol
Exact Mass427.12
IUPAC Name5-(3,4-dimethyl-5-methylsulfonylphenyl)-4-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(-c2cnc(N)nc2Nc2[nH]nc3ncc(F)cc23)cc(S(C)(=O)=O)c1C
InChIInChI=1S/C19H18FN7O2S/c1-9-4-11(5-15(10(9)2)30(3,28)29)14-8-23-19(21)25-17(14)24-18-13-6-12(20)7-22-16(13)26-27-18/h4-8H,1-3H3,(H4,21,22,23,24,25,26,27)
InChIKeyIOWGIJFBOVZKQA-UHFFFAOYSA-N
XLogP2.90
TPSA139.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethyl-5-methylsulfonylphenyl)-4-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(3,4-dimethyl-5-methylsulfonylphenyl)-4-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidine-2,4-diamine (CID 71224773) is 5-(3,4-dimethyl-5-methylsulfonylphenyl)-4-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(3,4-dimethyl-5-methylsulfonylphenyl)-4-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(3,4-dimethyl-5-methylsulfonylphenyl)-4-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidine-2,4-diamine is Cc1cc(-c2cnc(N)nc2Nc2[nH]nc3ncc(F)cc23)cc(S(C)(=O)=O)c1C.
What is the InChIKey of 5-(3,4-dimethyl-5-methylsulfonylphenyl)-4-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidine-2,4-diamine?
The InChIKey is IOWGIJFBOVZKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN7O2S/c1-9-4-11(5-15(10(9)2)30(3,28)29)14-8-23-19(21)25-17(14)24-18-13-6-12(20)7-22-16(13)26-27-18/h4-8H,1-3H3,(H4,21,22,23,24,25,26,27).
What are the key properties of 5-(3,4-dimethyl-5-methylsulfonylphenyl)-4-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidine-2,4-diamine?
5-(3,4-dimethyl-5-methylsulfonylphenyl)-4-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidine-2,4-diamine has a molecular weight of 427.47 g/mol, XLogP of 2.90, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethyl-5-methylsulfonylphenyl)-4-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 71224773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).