3-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propanamide;3-methyl-5-(pyridin-4-ylmethylamino)-7-[3-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one

C40H37F3N10O5 — CID 66889182

About 3-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propanamide;3-methyl-5-(pyridin-4-ylmethylamino)-7-[3-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one

3-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propanamide;3-methyl-5-(pyridin-4-ylmethylamino)-7-[3-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one (PubChem CID 66889182) has the molecular formula C40H37F3N10O5 and a molecular weight of 794.80 g/mol. Its IUPAC name is 3-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propanamide;3-methyl-5-(pyridin-4-ylmethylamino)-7-[3-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propanamide;3-methyl-5-(pyridin-4-ylmethylamino)-7-[3-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 66889182
• Molecular Formula: C40H37F3N10O5
• Molecular Weight: 794.80 g/mol
• Exact Mass: 794.29
• IUPAC Name: 3-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propanamide;3-methyl-5-(pyridin-4-ylmethylamino)-7-[3-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one
• SMILES: COc1ccc(-c2cc3ncn(C)c(=O)c3c(NCCC(N)=O)n2)cc1OC.Cn1cnc2cc(-c3cccc(C(F)(F)F)c3)nc(NCc3ccncc3)c2c1=O
• InChI: InChI=1S/C21H16F3N5O.C19H21N5O4/c1-29-12-27-17-10-16(14-3-2-4-15(9-14)21(22,23)24)28-19(18(17)20(29)30)26-11-13-5-7-25-8-6-13;1-24-10-22-13-9-12(11-4-5-14(27-2)15(8-11)28-3)23-18(17(13)19(24)26)21-7-6-16(20)25/h2-10,12H,11H2,1H3,(H,26,28);4-5,8-10H,6-7H2,1-3H3,(H2,20,25)(H,21,23)
• InChIKey: UBAXUKITMUTBMP-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 194.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.80
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propanamide;3-methyl-5-(pyridin-4-ylmethylamino)-7-[3-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 3-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propanamide;3-methyl-5-(pyridin-4-ylmethylamino)-7-[3-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one (CID 66889182) is 3-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propanamide;3-methyl-5-(pyridin-4-ylmethylamino)-7-[3-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propanamide;3-methyl-5-(pyridin-4-ylmethylamino)-7-[3-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 3-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propanamide;3-methyl-5-(pyridin-4-ylmethylamino)-7-[3-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one is COc1ccc(-c2cc3ncn(C)c(=O)c3c(NCCC(N)=O)n2)cc1OC.Cn1cnc2cc(-c3cccc(C(F)(F)F)c3)nc(NCc3ccncc3)c2c1=O.

What is the InChIKey of 3-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propanamide;3-methyl-5-(pyridin-4-ylmethylamino)-7-[3-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one?

The InChIKey is UBAXUKITMUTBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O.C19H21N5O4/c1-29-12-27-17-10-16(14-3-2-4-15(9-14)21(22,23)24)28-19(18(17)20(29)30)26-11-13-5-7-25-8-6-13;1-24-10-22-13-9-12(11-4-5-14(27-2)15(8-11)28-3)23-18(17(13)19(24)26)21-7-6-16(20)25/h2-10,12H,11H2,1H3,(H,26,28);4-5,8-10H,6-7H2,1-3H3,(H2,20,25)(H,21,23).

What are the key properties of 3-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propanamide;3-methyl-5-(pyridin-4-ylmethylamino)-7-[3-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one?

3-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propanamide;3-methyl-5-(pyridin-4-ylmethylamino)-7-[3-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 794.80 g/mol, XLogP of 5.32, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-(3,4-dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propanamide;3-methyl-5-(pyridin-4-ylmethylamino)-7-[3-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66889182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).