ethyl 6-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-nitropyrimidine-4-carboxylate

C20H16FN7O4 — CID 66614187

IUPACethyl 6-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-nitropyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C20H16FN7O4/c1-2-32-20(29)15-16(28(30)31)17(22)25-18(24-15)14-12-7-5-9-23-19(12)27(26-14)10-11-6-3-4-8-13(11)21/h3-9H,2,10H2,1H3,(H2,22,24,25)
InChIKeyGAQMKHHIDJAHOZ-UHFFFAOYSA-N
MW437.39 g/mol
LogP2.74
Rot. Bonds6

About ethyl 6-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-nitropyrimidine-4-carboxylate

ethyl 6-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-nitropyrimidine-4-carboxylate (PubChem CID 66614187) has the molecular formula C20H16FN7O4 and a molecular weight of 437.39 g/mol. Its IUPAC name is ethyl 6-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-nitropyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-nitropyrimidine-4-carboxylate
PubChem CID66614187
Molecular FormulaC20H16FN7O4
Molecular Weight437.39 g/mol
Exact Mass437.12
IUPAC Nameethyl 6-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-nitropyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C20H16FN7O4/c1-2-32-20(29)15-16(28(30)31)17(22)25-18(24-15)14-12-7-5-9-23-19(12)27(26-14)10-11-6-3-4-8-13(11)21/h3-9H,2,10H2,1H3,(H2,22,24,25)
InChIKeyGAQMKHHIDJAHOZ-UHFFFAOYSA-N
XLogP2.74
TPSA151.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-nitropyrimidine-4-carboxylate?
The IUPAC name of ethyl 6-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-nitropyrimidine-4-carboxylate (CID 66614187) is ethyl 6-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-nitropyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 6-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-nitropyrimidine-4-carboxylate?
The canonical SMILES for ethyl 6-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-nitropyrimidine-4-carboxylate is CCOC(=O)c1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1[N+](=O)[O-].
What is the InChIKey of ethyl 6-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-nitropyrimidine-4-carboxylate?
The InChIKey is GAQMKHHIDJAHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN7O4/c1-2-32-20(29)15-16(28(30)31)17(22)25-18(24-15)14-12-7-5-9-23-19(12)27(26-14)10-11-6-3-4-8-13(11)21/h3-9H,2,10H2,1H3,(H2,22,24,25).
What are the key properties of ethyl 6-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-nitropyrimidine-4-carboxylate?
ethyl 6-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-nitropyrimidine-4-carboxylate has a molecular weight of 437.39 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-nitropyrimidine-4-carboxylate is sourced from PubChem (CID 66614187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).