[[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]amino] propanoate

C20H19FN8O2 — CID 174450727

IUPAC[[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]amino] propanoate
SMILESCCC(=O)ONc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N
InChIInChI=1S/C20H19FN8O2/c1-2-14(30)31-28-16-17(22)25-19(26-18(16)23)15-12-7-5-9-24-20(12)29(27-15)10-11-6-3-4-8-13(11)21/h3-9,28H,2,10H2,1H3,(H4,22,23,25,26)
InChIKeyBBVQCOUCWPELMR-UHFFFAOYSA-N
MW422.42 g/mol
LogP2.52
Rot. Bonds6

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

[[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]amino] propanoate (PubChem CID 174450727) has the molecular formula C20H19FN8O2 and a molecular weight of 422.42 g/mol. Its IUPAC name is [[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]amino] propanoate.

Molecular Properties

Compound Name[[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]amino] propanoate
PubChem CID174450727
Molecular FormulaC20H19FN8O2
Molecular Weight422.42 g/mol
Exact Mass422.16
IUPAC Name[[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]amino] propanoate
SMILESCCC(=O)ONc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N
InChIInChI=1S/C20H19FN8O2/c1-2-14(30)31-28-16-17(22)25-19(26-18(16)23)15-12-7-5-9-24-20(12)29(27-15)10-11-6-3-4-8-13(11)21/h3-9,28H,2,10H2,1H3,(H4,22,23,25,26)
InChIKeyBBVQCOUCWPELMR-UHFFFAOYSA-N
XLogP2.52
TPSA146.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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
3-[4,6-diamino-5-(sulfinamoylamino)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine
CID 130245216
ethyl 5,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4-carboxylate
CID 66614118
2-chloroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
CID 66634903
4-amino-6-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-5-carboxylic acid
CID 123321161
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
5-N-cyclobutyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4,5,6-triamine
CID 66635083
[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]methyl-methylcarbamic acid;methylsulfinylmethane
CID 67215793
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1-methylsulfinylethyl)pyrimidine-4,6-diamine
CID 157098050
3-[4,6-diamino-5-[methyl(methylsulfamoyl)amino]pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine
CID 130244883
6-amino-7-(2,2-difluoroethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-9H-purin-8-one
CID 56928736

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]amino] propanoate?
The IUPAC name of [[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]amino] propanoate (CID 174450727) is [[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]amino] propanoate.
What is the SMILES notation for [[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]amino] propanoate?
The canonical SMILES for [[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]amino] propanoate is CCC(=O)ONc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N.
What is the InChIKey of [[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]amino] propanoate?
The InChIKey is BBVQCOUCWPELMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN8O2/c1-2-14(30)31-28-16-17(22)25-19(26-18(16)23)15-12-7-5-9-24-20(12)29(27-15)10-11-6-3-4-8-13(11)21/h3-9,28H,2,10H2,1H3,(H4,22,23,25,26).
What are the key properties of [[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]amino] propanoate?
[[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]amino] propanoate has a molecular weight of 422.42 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 10 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]amino] propanoate is sourced from PubChem (CID 174450727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).