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

C18H16FN7O2S — CID 71224426

IUPAC5-(4-fluoro-3-methylsulfonylphenyl)-4-N-(5-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidine-2,4-diamine
SMILESCc1cnc2n[nH]c(Nc3nc(N)ncc3-c3ccc(F)c(S(C)(=O)=O)c3)c2c1
InChIInChI=1S/C18H16FN7O2S/c1-9-5-11-15(21-7-9)25-26-17(11)23-16-12(8-22-18(20)24-16)10-3-4-13(19)14(6-10)29(2,27)28/h3-8H,1-2H3,(H4,20,21,22,23,24,25,26)
InChIKeyWKBYMKSUBUBKCZ-UHFFFAOYSA-N
MW413.44 g/mol
LogP2.59
Rot. Bonds4

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

5-(4-fluoro-3-methylsulfonylphenyl)-4-N-(5-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidine-2,4-diamine (PubChem CID 71224426) has the molecular formula C18H16FN7O2S and a molecular weight of 413.44 g/mol. Its IUPAC name is 5-(4-fluoro-3-methylsulfonylphenyl)-4-N-(5-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(4-fluoro-3-methylsulfonylphenyl)-4-N-(5-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidine-2,4-diamine
PubChem CID71224426
Molecular FormulaC18H16FN7O2S
Molecular Weight413.44 g/mol
Exact Mass413.11
IUPAC Name5-(4-fluoro-3-methylsulfonylphenyl)-4-N-(5-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidine-2,4-diamine
SMILESCc1cnc2n[nH]c(Nc3nc(N)ncc3-c3ccc(F)c(S(C)(=O)=O)c3)c2c1
InChIInChI=1S/C18H16FN7O2S/c1-9-5-11-15(21-7-9)25-26-17(11)23-16-12(8-22-18(20)24-16)10-3-4-13(19)14(6-10)29(2,27)28/h3-8H,1-2H3,(H4,20,21,22,23,24,25,26)
InChIKeyWKBYMKSUBUBKCZ-UHFFFAOYSA-N
XLogP2.59
TPSA139.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-3-methylsulfonylphenyl)-4-N-(5-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(4-fluoro-3-methylsulfonylphenyl)-4-N-(5-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidine-2,4-diamine (CID 71224426) is 5-(4-fluoro-3-methylsulfonylphenyl)-4-N-(5-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(4-fluoro-3-methylsulfonylphenyl)-4-N-(5-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(4-fluoro-3-methylsulfonylphenyl)-4-N-(5-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidine-2,4-diamine is Cc1cnc2n[nH]c(Nc3nc(N)ncc3-c3ccc(F)c(S(C)(=O)=O)c3)c2c1.
What is the InChIKey of 5-(4-fluoro-3-methylsulfonylphenyl)-4-N-(5-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidine-2,4-diamine?
The InChIKey is WKBYMKSUBUBKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN7O2S/c1-9-5-11-15(21-7-9)25-26-17(11)23-16-12(8-22-18(20)24-16)10-3-4-13(19)14(6-10)29(2,27)28/h3-8H,1-2H3,(H4,20,21,22,23,24,25,26).
What are the key properties of 5-(4-fluoro-3-methylsulfonylphenyl)-4-N-(5-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidine-2,4-diamine?
5-(4-fluoro-3-methylsulfonylphenyl)-4-N-(5-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidine-2,4-diamine has a molecular weight of 413.44 g/mol, XLogP of 2.59, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-3-methylsulfonylphenyl)-4-N-(5-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 71224426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).