methyl 5-bromo-2-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate;methyl 2-fluoro-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate

C40H34BrFN8O4 — CID 158312537

IUPACmethyl 5-bromo-2-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate;methyl 2-fluoro-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate
SMILESCOC(=O)c1cc(Br)ccc1N1CCc2nc(-c3ccccn3)ncc2C1.COC(=O)c1ccc(N2CCc3nc(-c4ccccn4)ncc3C2)cc1F
InChIInChI=1S/C20H17BrN4O2.C20H17FN4O2/c1-27-20(26)15-10-14(21)5-6-18(15)25-9-7-16-13(12-25)11-23-19(24-16)17-4-2-3-8-22-17;1-27-20(26)15-6-5-14(10-16(15)21)25-9-7-17-13(12-25)11-23-19(24-17)18-4-2-3-8-22-18/h2*2-6,8,10-11H,7,9,12H2,1H3
InChIKeyGNVVLEDTAQPFAU-UHFFFAOYSA-N
MW789.67 g/mol
LogP6.68
Rot. Bonds6

About methyl 5-bromo-2-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate;methyl 2-fluoro-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate

methyl 5-bromo-2-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate;methyl 2-fluoro-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate (PubChem CID 158312537) has the molecular formula C40H34BrFN8O4 and a molecular weight of 789.67 g/mol. Its IUPAC name is methyl 5-bromo-2-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate;methyl 2-fluoro-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate;methyl 2-fluoro-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate
PubChem CID158312537
Molecular FormulaC40H34BrFN8O4
Molecular Weight789.67 g/mol
Exact Mass788.19
IUPAC Namemethyl 5-bromo-2-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate;methyl 2-fluoro-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate
SMILESCOC(=O)c1cc(Br)ccc1N1CCc2nc(-c3ccccn3)ncc2C1.COC(=O)c1ccc(N2CCc3nc(-c4ccccn4)ncc3C2)cc1F
InChIInChI=1S/C20H17BrN4O2.C20H17FN4O2/c1-27-20(26)15-10-14(21)5-6-18(15)25-9-7-16-13(12-25)11-23-19(24-16)17-4-2-3-8-22-17;1-27-20(26)15-6-5-14(10-16(15)21)25-9-7-17-13(12-25)11-23-19(24-17)18-4-2-3-8-22-18/h2*2-6,8,10-11H,7,9,12H2,1H3
InChIKeyGNVVLEDTAQPFAU-UHFFFAOYSA-N
XLogP6.68
TPSA136.42 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.67
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze methyl 5-bromo-2-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate;methyl 2-fluoro-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 4-[2-(5-bromo-2-fluorophenyl)pteridin-4-yl]pyridine-3-carboxylate
CID 44432072
US10196391, Example 15
CID 121456002
Ethyl 6-bromo-4-[4-[2-[(2-fluorobenzoyl)amino]phenyl]piperazin-1-yl]-2-imidazol-1-ylquinoline-3-carboxylate
CID 172469806
Methyl 4-[(4-bromo-2-methylphenyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate
CID 53206290
4-[[2-(5-Bromo-2-fluorophenyl)pteridin-4-yl]amino]nicotinic Acid Methyl Ester
CID 57742379
methyl 5-fluoro-2-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate
CID 132029326
4-N,6-N-bis(3-methylphenyl)-2-N-pyridin-2-yl-1,3,5-triazine-2,4,6-triamine;4-N,6-N-bis(3-methylphenyl)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine;6-N-(4-bromophenyl)-2-N,4-N-bis(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine;2-N-(3,5-dimethylphenyl)-4-N,6-N-bis(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine;methyl 2-[[4-(2,4-dimethylanilino)-6-(2-methoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate
CID 160043549
4-N,6-N-bis(3-methylphenyl)-2-N-pyridin-2-yl-1,3,5-triazine-2,4,6-triamine;4-N,6-N-bis(3-methylphenyl)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine;6-N-(4-bromophenyl)-2-N,4-N-bis(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine;methyl 2-[[4-(2,4-dimethylanilino)-6-(2-methoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate;methyl 2-[[4-(2-methoxycarbonylanilino)-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzoate
CID 162189046
US10196391, Example 16
CID 121456077
ethyl 4-(2-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-6-fluoroquinoline-3-carboxylate
CID 133388577
Ethyl 4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-6-fluoroquinoline-3-carboxylate
CID 133394226
Ethyl 6-fluoro-8-methyl-4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]quinoline-3-carboxylate
CID 133458737

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate;methyl 2-fluoro-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate?
The IUPAC name of methyl 5-bromo-2-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate;methyl 2-fluoro-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate (CID 158312537) is methyl 5-bromo-2-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate;methyl 2-fluoro-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate.
What is the SMILES notation for methyl 5-bromo-2-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate;methyl 2-fluoro-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate?
The canonical SMILES for methyl 5-bromo-2-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate;methyl 2-fluoro-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate is COC(=O)c1cc(Br)ccc1N1CCc2nc(-c3ccccn3)ncc2C1.COC(=O)c1ccc(N2CCc3nc(-c4ccccn4)ncc3C2)cc1F.
What is the InChIKey of methyl 5-bromo-2-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate;methyl 2-fluoro-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate?
The InChIKey is GNVVLEDTAQPFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O2.C20H17FN4O2/c1-27-20(26)15-10-14(21)5-6-18(15)25-9-7-16-13(12-25)11-23-19(24-16)17-4-2-3-8-22-17;1-27-20(26)15-6-5-14(10-16(15)21)25-9-7-17-13(12-25)11-23-19(24-17)18-4-2-3-8-22-18/h2*2-6,8,10-11H,7,9,12H2,1H3.
What are the key properties of methyl 5-bromo-2-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate;methyl 2-fluoro-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate?
methyl 5-bromo-2-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate;methyl 2-fluoro-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate has a molecular weight of 789.67 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate;methyl 2-fluoro-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate is sourced from PubChem (CID 158312537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).