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

C30H25F3N6O2 — CID 59415190

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

2-amino-3-benzhydryl-7-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 59415190) has the molecular formula C30H25F3N6O2 and a molecular weight of 558.56 g/mol. Its IUPAC name is 2-amino-3-benzhydryl-7-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-amino-3-benzhydryl-7-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 59415190
• Molecular Formula: C30H25F3N6O2
• Molecular Weight: 558.56 g/mol
• Exact Mass: 558.20
• IUPAC Name: 2-amino-3-benzhydryl-7-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• SMILES: Nc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(Cc1nc(-c3ccc(C(F)(F)F)cc3)no1)C2
• InChI: InChI=1S/C30H25F3N6O2/c31-30(32,33)22-13-11-21(12-14-22)27-36-25(41-37-27)18-38-16-15-23-24(17-38)35-29(34)39(28(23)40)26(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,26H,15-18H2,(H2,34,35)
• InChIKey: AIXTZIIYHCQPAN-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 103.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.56
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-amino-3-benzhydryl-7-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 59415190) is 2-amino-3-benzhydryl-7-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

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

The canonical SMILES for 2-amino-3-benzhydryl-7-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is Nc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(Cc1nc(-c3ccc(C(F)(F)F)cc3)no1)C2.

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

The InChIKey is AIXTZIIYHCQPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N6O2/c31-30(32,33)22-13-11-21(12-14-22)27-36-25(41-37-27)18-38-16-15-23-24(17-38)35-29(34)39(28(23)40)26(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,26H,15-18H2,(H2,34,35).

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

2-amino-3-benzhydryl-7-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 558.56 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-benzhydryl-7-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 59415190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).