7-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,4-dione

C24H23F3N8O3 — CID 172538030

About 7-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,4-dione

7-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,4-dione (PubChem CID 172538030) has the molecular formula C24H23F3N8O3 and a molecular weight of 528.50 g/mol. Its IUPAC name is 7-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 7-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,4-dione
• PubChem CID: 172538030
• Molecular Formula: C24H23F3N8O3
• Molecular Weight: 528.50 g/mol
• Exact Mass: 528.18
• IUPAC Name: 7-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,4-dione
• SMILES: COc1nc(N2C[C@H]3C[C@@H]2CN3)cc2c1c(=O)n(Cc1ncn(C)n1)c(=O)n2Cc1cc(F)c(F)c(F)c1
• InChI: InChI=1S/C24H23F3N8O3/c1-32-11-29-18(31-32)10-35-23(36)20-17(34(24(35)37)8-12-3-15(25)21(27)16(26)4-12)6-19(30-22(20)38-2)33-9-13-5-14(33)7-28-13/h3-4,6,11,13-14,28H,5,7-10H2,1-2H3/t13-,14-/m1/s1
• InChIKey: ZJKHKRVQVADNLA-ZIAGYGMSSA-N
• XLogP: 0.76
• TPSA: 112.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.50
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,4-dione?

The IUPAC name of 7-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,4-dione (CID 172538030) is 7-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 7-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 7-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,4-dione is COc1nc(N2C[C@H]3C[C@@H]2CN3)cc2c1c(=O)n(Cc1ncn(C)n1)c(=O)n2Cc1cc(F)c(F)c(F)c1.

What is the InChIKey of 7-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,4-dione?

The InChIKey is ZJKHKRVQVADNLA-ZIAGYGMSSA-N. The full InChI is InChI=1S/C24H23F3N8O3/c1-32-11-29-18(31-32)10-35-23(36)20-17(34(24(35)37)8-12-3-15(25)21(27)16(26)4-12)6-19(30-22(20)38-2)33-9-13-5-14(33)7-28-13/h3-4,6,11,13-14,28H,5,7-10H2,1-2H3/t13-,14-/m1/s1.

What are the key properties of 7-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,4-dione?

7-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,4-dione has a molecular weight of 528.50 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 172538030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).