[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl] N-(2-methoxyethyl)carbamate

C21H20FN7O3 — CID 12051251

IUPAC[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl] N-(2-methoxyethyl)carbamate
SMILESCOCCNC(=O)Oc1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N
InChIInChI=1S/C21H20FN7O3/c1-31-10-9-25-21(30)32-16-11-26-19(27-18(16)23)17-14-6-4-8-24-20(14)29(28-17)12-13-5-2-3-7-15(13)22/h2-8,11H,9-10,12H2,1H3,(H,25,30)(H2,23,26,27)
InChIKeyWSTFQFWIBCEPST-UHFFFAOYSA-N
MW437.44 g/mol
LogP2.39
Rot. Bonds7

About [4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl] N-(2-methoxyethyl)carbamate

[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl] N-(2-methoxyethyl)carbamate (PubChem CID 12051251) has the molecular formula C21H20FN7O3 and a molecular weight of 437.44 g/mol. Its IUPAC name is [4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl] N-(2-methoxyethyl)carbamate.

Molecular Properties

Compound Name[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl] N-(2-methoxyethyl)carbamate
PubChem CID12051251
Molecular FormulaC21H20FN7O3
Molecular Weight437.44 g/mol
Exact Mass437.16
IUPAC Name[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl] N-(2-methoxyethyl)carbamate
SMILESCOCCNC(=O)Oc1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N
InChIInChI=1S/C21H20FN7O3/c1-31-10-9-25-21(30)32-16-11-26-19(27-18(16)23)17-14-6-4-8-24-20(14)29(28-17)12-13-5-2-3-7-15(13)22/h2-8,11H,9-10,12H2,1H3,(H,25,30)(H2,23,26,27)
InChIKeyWSTFQFWIBCEPST-UHFFFAOYSA-N
XLogP2.39
TPSA130.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl] N-(2-methoxyethyl)carbamate?
The IUPAC name of [4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl] N-(2-methoxyethyl)carbamate (CID 12051251) is [4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl] N-(2-methoxyethyl)carbamate.
What is the SMILES notation for [4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl] N-(2-methoxyethyl)carbamate?
The canonical SMILES for [4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl] N-(2-methoxyethyl)carbamate is COCCNC(=O)Oc1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N.
What is the InChIKey of [4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl] N-(2-methoxyethyl)carbamate?
The InChIKey is WSTFQFWIBCEPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O3/c1-31-10-9-25-21(30)32-16-11-26-19(27-18(16)23)17-14-6-4-8-24-20(14)29(28-17)12-13-5-2-3-7-15(13)22/h2-8,11H,9-10,12H2,1H3,(H,25,30)(H2,23,26,27).
What are the key properties of [4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl] N-(2-methoxyethyl)carbamate?
[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl] N-(2-methoxyethyl)carbamate has a molecular weight of 437.44 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl] N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 12051251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).