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

C20H18FN7O2 — CID 66614118

IUPACethyl 5,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1N
InChIInChI=1S/C20H18FN7O2/c1-2-30-20(29)16-14(22)17(23)26-18(25-16)15-12-7-5-9-24-19(12)28(27-15)10-11-6-3-4-8-13(11)21/h3-9H,2,10,22H2,1H3,(H2,23,25,26)
InChIKeyPQYCOYCYLWPQKS-UHFFFAOYSA-N
MW407.41 g/mol
LogP2.42
Rot. Bonds5

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

ethyl 5,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4-carboxylate (PubChem CID 66614118) has the molecular formula C20H18FN7O2 and a molecular weight of 407.41 g/mol. Its IUPAC name is ethyl 5,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4-carboxylate
PubChem CID66614118
Molecular FormulaC20H18FN7O2
Molecular Weight407.41 g/mol
Exact Mass407.15
IUPAC Nameethyl 5,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1N
InChIInChI=1S/C20H18FN7O2/c1-2-30-20(29)16-14(22)17(23)26-18(25-16)15-12-7-5-9-24-19(12)28(27-15)10-11-6-3-4-8-13(11)21/h3-9H,2,10,22H2,1H3,(H2,23,25,26)
InChIKeyPQYCOYCYLWPQKS-UHFFFAOYSA-N
XLogP2.42
TPSA134.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 5,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 5,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4-carboxylate (CID 66614118) is ethyl 5,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 5,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 5,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4-carboxylate is CCOC(=O)c1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1N.
What is the InChIKey of ethyl 5,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4-carboxylate?
The InChIKey is PQYCOYCYLWPQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7O2/c1-2-30-20(29)16-14(22)17(23)26-18(25-16)15-12-7-5-9-24-19(12)28(27-15)10-11-6-3-4-8-13(11)21/h3-9H,2,10,22H2,1H3,(H2,23,25,26).
What are the key properties of ethyl 5,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4-carboxylate?
ethyl 5,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4-carboxylate has a molecular weight of 407.41 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4-carboxylate is sourced from PubChem (CID 66614118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).