5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C26H25F3N6O2 — CID 171116096

About 5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 171116096) has the molecular formula C26H25F3N6O2 and a molecular weight of 510.52 g/mol. Its IUPAC name is 5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 171116096
• Molecular Formula: C26H25F3N6O2
• Molecular Weight: 510.52 g/mol
• Exact Mass: 510.20
• IUPAC Name: 5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: COc1cc2c(cc1Nc1ncc3c(N)cc(=O)n(Cc4ccccc4C(F)(F)F)c3n1)CN(C)CC2
• InChI: InChI=1S/C26H25F3N6O2/c1-34-8-7-15-10-22(37-2)21(9-17(15)13-34)32-25-31-12-18-20(30)11-23(36)35(24(18)33-25)14-16-5-3-4-6-19(16)26(27,28)29/h3-6,9-12H,7-8,13-14,30H2,1-2H3,(H,31,32,33)
• InChIKey: LQUUWQNDKXYUCK-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 98.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.52
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 171116096) is 5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is COc1cc2c(cc1Nc1ncc3c(N)cc(=O)n(Cc4ccccc4C(F)(F)F)c3n1)CN(C)CC2.

What is the InChIKey of 5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is LQUUWQNDKXYUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O2/c1-34-8-7-15-10-22(37-2)21(9-17(15)13-34)32-25-31-12-18-20(30)11-23(36)35(24(18)33-25)14-16-5-3-4-6-19(16)26(27,28)29/h3-6,9-12H,7-8,13-14,30H2,1-2H3,(H,31,32,33).

What are the key properties of 5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 510.52 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 171116096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).