methyl 4-[5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-6-methylpyridine-2-carboxylate

C25H20FN7O3 — CID 156864099

IUPACmethyl 4-[5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-6-methylpyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(Cc4ccc(F)cn4)nc23)cc(C)n1
InChIInChI=1S/C25H20FN7O3/c1-14-10-16(11-19(29-14)23(34)36-2)20-21(15-6-4-3-5-7-15)30-24(27)33-22(20)31-32(25(33)35)13-18-9-8-17(26)12-28-18/h3-12H,13H2,1-2H3,(H2,27,30)
InChIKeyFLTHJPFLGJIHJP-UHFFFAOYSA-N
MW485.48 g/mol
LogP2.88
Rot. Bonds5

About methyl 4-[5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-6-methylpyridine-2-carboxylate

methyl 4-[5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-6-methylpyridine-2-carboxylate (PubChem CID 156864099) has the molecular formula C25H20FN7O3 and a molecular weight of 485.48 g/mol. Its IUPAC name is methyl 4-[5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-6-methylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-6-methylpyridine-2-carboxylate
PubChem CID156864099
Molecular FormulaC25H20FN7O3
Molecular Weight485.48 g/mol
Exact Mass485.16
IUPAC Namemethyl 4-[5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-6-methylpyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(Cc4ccc(F)cn4)nc23)cc(C)n1
InChIInChI=1S/C25H20FN7O3/c1-14-10-16(11-19(29-14)23(34)36-2)20-21(15-6-4-3-5-7-15)30-24(27)33-22(20)31-32(25(33)35)13-18-9-8-17(26)12-28-18/h3-12H,13H2,1-2H3,(H2,27,30)
InChIKeyFLTHJPFLGJIHJP-UHFFFAOYSA-N
XLogP2.88
TPSA130.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-6-methylpyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-6-methylpyridine-2-carboxylate?
The IUPAC name of methyl 4-[5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-6-methylpyridine-2-carboxylate (CID 156864099) is methyl 4-[5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-6-methylpyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-6-methylpyridine-2-carboxylate?
The canonical SMILES for methyl 4-[5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-6-methylpyridine-2-carboxylate is COC(=O)c1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(Cc4ccc(F)cn4)nc23)cc(C)n1.
What is the InChIKey of methyl 4-[5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-6-methylpyridine-2-carboxylate?
The InChIKey is FLTHJPFLGJIHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN7O3/c1-14-10-16(11-19(29-14)23(34)36-2)20-21(15-6-4-3-5-7-15)30-24(27)33-22(20)31-32(25(33)35)13-18-9-8-17(26)12-28-18/h3-12H,13H2,1-2H3,(H2,27,30).
What are the key properties of methyl 4-[5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-6-methylpyridine-2-carboxylate?
methyl 4-[5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-6-methylpyridine-2-carboxylate has a molecular weight of 485.48 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-6-methylpyridine-2-carboxylate is sourced from PubChem (CID 156864099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).