[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]methyl-methylcarbamic acid;methylsulfinylmethane

C22H25FN8O3S — CID 67215793

IUPAC[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]methyl-methylcarbamic acid;methylsulfinylmethane
SMILESCN(Cc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N)C(=O)O.CS(C)=O
InChIInChI=1S/C20H19FN8O2.C2H6OS/c1-28(20(30)31)10-13-16(22)25-18(26-17(13)23)15-12-6-4-8-24-19(12)29(27-15)9-11-5-2-3-7-14(11)21;1-4(2)3/h2-8H,9-10H2,1H3,(H,30,31)(H4,22,23,25,26);1-2H3
InChIKeyWENKZRCUYRYXCO-UHFFFAOYSA-N
MW500.56 g/mol
LogP2.34
Rot. Bonds5

About [4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]methyl-methylcarbamic acid;methylsulfinylmethane

[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]methyl-methylcarbamic acid;methylsulfinylmethane (PubChem CID 67215793) has the molecular formula C22H25FN8O3S and a molecular weight of 500.56 g/mol. Its IUPAC name is [4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]methyl-methylcarbamic acid;methylsulfinylmethane.

Molecular Properties

Compound Name[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]methyl-methylcarbamic acid;methylsulfinylmethane
PubChem CID67215793
Molecular FormulaC22H25FN8O3S
Molecular Weight500.56 g/mol
Exact Mass500.18
IUPAC Name[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]methyl-methylcarbamic acid;methylsulfinylmethane
SMILESCN(Cc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N)C(=O)O.CS(C)=O
InChIInChI=1S/C20H19FN8O2.C2H6OS/c1-28(20(30)31)10-13-16(22)25-18(26-17(13)23)15-12-6-4-8-24-19(12)29(27-15)9-11-5-2-3-7-14(11)21;1-4(2)3/h2-8H,9-10H2,1H3,(H,30,31)(H4,22,23,25,26);1-2H3
InChIKeyWENKZRCUYRYXCO-UHFFFAOYSA-N
XLogP2.34
TPSA166.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1-methylsulfinylethyl)pyrimidine-4,6-diamine
CID 157098050
4-amino-6-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-5-carboxylic acid
CID 123321161
3-[4,6-diamino-5-(sulfinamoylamino)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine
CID 130245216
[[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]amino] propanoate
CID 174450727
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-N-methylpyrimidine-4,5,6-triamine
CID 131874918
ethyl 5,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4-carboxylate
CID 66614118
5-N-cyclopropyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-N-methylpyrimidine-4,5,6-triamine
CID 163681818
3-[4,6-diamino-5-[methyl(methylsulfamoyl)amino]pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine
CID 130244883
methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-(trideuterio(113C)methyl)carbamate
CID 76974688
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-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2H-triazolo[4,5-d]pyrimidin-7-amine
CID 66613971
2-ethyl-5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1,2,4-triazole-3-carboxylic acid
CID 130229228

Frequently Asked Questions

What is the IUPAC name of [4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]methyl-methylcarbamic acid;methylsulfinylmethane?
The IUPAC name of [4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]methyl-methylcarbamic acid;methylsulfinylmethane (CID 67215793) is [4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]methyl-methylcarbamic acid;methylsulfinylmethane.
What is the SMILES notation for [4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]methyl-methylcarbamic acid;methylsulfinylmethane?
The canonical SMILES for [4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]methyl-methylcarbamic acid;methylsulfinylmethane is CN(Cc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N)C(=O)O.CS(C)=O.
What is the InChIKey of [4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]methyl-methylcarbamic acid;methylsulfinylmethane?
The InChIKey is WENKZRCUYRYXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN8O2.C2H6OS/c1-28(20(30)31)10-13-16(22)25-18(26-17(13)23)15-12-6-4-8-24-19(12)29(27-15)9-11-5-2-3-7-14(11)21;1-4(2)3/h2-8H,9-10H2,1H3,(H,30,31)(H4,22,23,25,26);1-2H3.
What are the key properties of [4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]methyl-methylcarbamic acid;methylsulfinylmethane?
[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]methyl-methylcarbamic acid;methylsulfinylmethane has a molecular weight of 500.56 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]methyl-methylcarbamic acid;methylsulfinylmethane is sourced from PubChem (CID 67215793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).