3-[4,6-diamino-5-(sulfinamoylamino)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine

C17H16FN9OS — CID 130245216

IUPAC3-[4,6-diamino-5-(sulfinamoylamino)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine
SMILESNc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1NS(N)=O
InChIInChI=1S/C17H16FN9OS/c18-11-6-2-1-4-9(11)8-27-17-10(5-3-7-22-17)12(25-27)16-23-14(19)13(15(20)24-16)26-29(21)28/h1-7,26H,8,21H2,(H4,19,20,23,24)
InChIKeyJJLLUXCLIGHGLI-UHFFFAOYSA-N
MW413.44 g/mol
LogP1.19
Rot. Bonds5

About 3-[4,6-diamino-5-(sulfinamoylamino)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine

3-[4,6-diamino-5-(sulfinamoylamino)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine (PubChem CID 130245216) has the molecular formula C17H16FN9OS and a molecular weight of 413.44 g/mol. Its IUPAC name is 3-[4,6-diamino-5-(sulfinamoylamino)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name3-[4,6-diamino-5-(sulfinamoylamino)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine
PubChem CID130245216
Molecular FormulaC17H16FN9OS
Molecular Weight413.44 g/mol
Exact Mass413.12
IUPAC Name3-[4,6-diamino-5-(sulfinamoylamino)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine
SMILESNc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1NS(N)=O
InChIInChI=1S/C17H16FN9OS/c18-11-6-2-1-4-9(11)8-27-17-10(5-3-7-22-17)12(25-27)16-23-14(19)13(15(20)24-16)26-29(21)28/h1-7,26H,8,21H2,(H4,19,20,23,24)
InChIKeyJJLLUXCLIGHGLI-UHFFFAOYSA-N
XLogP1.19
TPSA163.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-N-methylpyrimidine-4,5,6-triamine
CID 131874918
2-fluoroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
CID 56645203
5-N-cyclobutyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4,5,6-triamine
CID 66635083
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1-methylsulfinylethyl)pyrimidine-4,6-diamine
CID 157098050
[[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]amino] propanoate
CID 174450727
2-chloroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
CID 66634903
5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2H-triazolo[4,5-d]pyrimidin-7-amine
CID 66613971
3-[4,6-diamino-5-[methyl(methylsulfamoyl)amino]pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine
CID 130244883
[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]methyl-methylcarbamic acid;methylsulfinylmethane
CID 67215793
4-amino-6-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-5-carboxylic acid
CID 123321161
5-(cyclopropylmethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-amine
CID 137444694
4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-methyl-8H-pteridin-7-one
CID 66614104

Frequently Asked Questions

What is the IUPAC name of 3-[4,6-diamino-5-(sulfinamoylamino)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine?
The IUPAC name of 3-[4,6-diamino-5-(sulfinamoylamino)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine (CID 130245216) is 3-[4,6-diamino-5-(sulfinamoylamino)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine.
What is the SMILES notation for 3-[4,6-diamino-5-(sulfinamoylamino)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine?
The canonical SMILES for 3-[4,6-diamino-5-(sulfinamoylamino)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine is Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1NS(N)=O.
What is the InChIKey of 3-[4,6-diamino-5-(sulfinamoylamino)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine?
The InChIKey is JJLLUXCLIGHGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN9OS/c18-11-6-2-1-4-9(11)8-27-17-10(5-3-7-22-17)12(25-27)16-23-14(19)13(15(20)24-16)26-29(21)28/h1-7,26H,8,21H2,(H4,19,20,23,24).
What are the key properties of 3-[4,6-diamino-5-(sulfinamoylamino)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine?
3-[4,6-diamino-5-(sulfinamoylamino)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine has a molecular weight of 413.44 g/mol, XLogP of 1.19, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-diamino-5-(sulfinamoylamino)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 130245216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).