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

C25H20F6N4O3 — CID 25097211

IUPAC(2,2,3,3-tetrafluorocyclobutyl) 2-amino-3-[bis(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESNc1nc2c(c(=O)n1C(c1ccc(F)cc1)c1ccc(F)cc1)CCN(C(=O)OC1CC(F)(F)C1(F)F)C2
InChIInChI=1S/C25H20F6N4O3/c26-15-5-1-13(2-6-15)20(14-3-7-16(27)8-4-14)35-21(36)17-9-10-34(12-18(17)33-22(35)32)23(37)38-19-11-24(28,29)25(19,30)31/h1-8,19-20H,9-12H2,(H2,32,33)
InChIKeyFVAKUDIGBCLDGK-UHFFFAOYSA-N
MW538.45 g/mol
LogP4.28
Rot. Bonds4

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

(2,2,3,3-tetrafluorocyclobutyl) 2-amino-3-[bis(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 25097211) has the molecular formula C25H20F6N4O3 and a molecular weight of 538.45 g/mol. Its IUPAC name is (2,2,3,3-tetrafluorocyclobutyl) 2-amino-3-[bis(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-[bis(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID25097211
Molecular FormulaC25H20F6N4O3
Molecular Weight538.45 g/mol
Exact Mass538.14
IUPAC Name(2,2,3,3-tetrafluorocyclobutyl) 2-amino-3-[bis(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESNc1nc2c(c(=O)n1C(c1ccc(F)cc1)c1ccc(F)cc1)CCN(C(=O)OC1CC(F)(F)C1(F)F)C2
InChIInChI=1S/C25H20F6N4O3/c26-15-5-1-13(2-6-15)20(14-3-7-16(27)8-4-14)35-21(36)17-9-10-34(12-18(17)33-22(35)32)23(37)38-19-11-24(28,29)25(19,30)31/h1-8,19-20H,9-12H2,(H2,32,33)
InChIKeyFVAKUDIGBCLDGK-UHFFFAOYSA-N
XLogP4.28
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.45
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2,3,3-tetrafluorocyclobutyl) 2-amino-3-[bis(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-[bis(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 25097211) is (2,2,3,3-tetrafluorocyclobutyl) 2-amino-3-[bis(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-[bis(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-[bis(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Nc1nc2c(c(=O)n1C(c1ccc(F)cc1)c1ccc(F)cc1)CCN(C(=O)OC1CC(F)(F)C1(F)F)C2.
What is the InChIKey of (2,2,3,3-tetrafluorocyclobutyl) 2-amino-3-[bis(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is FVAKUDIGBCLDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F6N4O3/c26-15-5-1-13(2-6-15)20(14-3-7-16(27)8-4-14)35-21(36)17-9-10-34(12-18(17)33-22(35)32)23(37)38-19-11-24(28,29)25(19,30)31/h1-8,19-20H,9-12H2,(H2,32,33).
What are the key properties of (2,2,3,3-tetrafluorocyclobutyl) 2-amino-3-[bis(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
(2,2,3,3-tetrafluorocyclobutyl) 2-amino-3-[bis(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 538.45 g/mol, XLogP of 4.28, 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-[bis(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 25097211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).