(2,2,3,3-tetrafluorocyclobutyl) 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C23H23F5N4O3 — CID 59415134

About (2,2,3,3-tetrafluorocyclobutyl) 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

(2,2,3,3-tetrafluorocyclobutyl) 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 59415134) has the molecular formula C23H23F5N4O3 and a molecular weight of 498.45 g/mol. Its IUPAC name is (2,2,3,3-tetrafluorocyclobutyl) 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: (2,2,3,3-tetrafluorocyclobutyl) 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• PubChem CID: 59415134
• Molecular Formula: C23H23F5N4O3
• Molecular Weight: 498.45 g/mol
• Exact Mass: 498.17
• IUPAC Name: (2,2,3,3-tetrafluorocyclobutyl) 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• SMILES: Nc1nc2c(c(=O)n1C(c1ccc(F)cc1)C1CCC1)CCN(C(=O)OC1CC(F)(F)C1(F)F)C2
• InChI: InChI=1S/C23H23F5N4O3/c24-14-6-4-13(5-7-14)18(12-2-1-3-12)32-19(33)15-8-9-31(11-16(15)30-20(32)29)21(34)35-17-10-22(25,26)23(17,27)28/h4-7,12,17-18H,1-3,8-11H2,(H2,29,30)
• InChIKey: SOWIOTPCQWUBHF-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 90.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.45
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,2,3,3-tetrafluorocyclobutyl) 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The IUPAC name of (2,2,3,3-tetrafluorocyclobutyl) 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 59415134) is (2,2,3,3-tetrafluorocyclobutyl) 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

What is the SMILES notation for (2,2,3,3-tetrafluorocyclobutyl) 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The canonical SMILES for (2,2,3,3-tetrafluorocyclobutyl) 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Nc1nc2c(c(=O)n1C(c1ccc(F)cc1)C1CCC1)CCN(C(=O)OC1CC(F)(F)C1(F)F)C2.

What is the InChIKey of (2,2,3,3-tetrafluorocyclobutyl) 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The InChIKey is SOWIOTPCQWUBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F5N4O3/c24-14-6-4-13(5-7-14)18(12-2-1-3-12)32-19(33)15-8-9-31(11-16(15)30-20(32)29)21(34)35-17-10-22(25,26)23(17,27)28/h4-7,12,17-18H,1-3,8-11H2,(H2,29,30).

What are the key properties of (2,2,3,3-tetrafluorocyclobutyl) 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

(2,2,3,3-tetrafluorocyclobutyl) 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 498.45 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,3,3-tetrafluorocyclobutyl) 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 59415134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).