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

C26H30F4N4O3 — CID 25095712

IUPAC[4-(trifluoromethyl)cyclohexyl] 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESNc1nc2c(c(=O)n1C(c1ccc(F)cc1)C1CCC1)CCN(C(=O)OC1CCC(C(F)(F)F)CC1)C2
InChIInChI=1S/C26H30F4N4O3/c27-18-8-4-16(5-9-18)22(15-2-1-3-15)34-23(35)20-12-13-33(14-21(20)32-24(34)31)25(36)37-19-10-6-17(7-11-19)26(28,29)30/h4-5,8-9,15,17,19,22H,1-3,6-7,10-14H2,(H2,31,32)
InChIKeyCZEROWUZGMRQQZ-UHFFFAOYSA-N
MW522.54 g/mol
LogP4.97
Rot. Bonds4

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

[4-(trifluoromethyl)cyclohexyl] 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 25095712) has the molecular formula C26H30F4N4O3 and a molecular weight of 522.54 g/mol. Its IUPAC name is [4-(trifluoromethyl)cyclohexyl] 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethyl)cyclohexyl] 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID25095712
Molecular FormulaC26H30F4N4O3
Molecular Weight522.54 g/mol
Exact Mass522.23
IUPAC Name[4-(trifluoromethyl)cyclohexyl] 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESNc1nc2c(c(=O)n1C(c1ccc(F)cc1)C1CCC1)CCN(C(=O)OC1CCC(C(F)(F)F)CC1)C2
InChIInChI=1S/C26H30F4N4O3/c27-18-8-4-16(5-9-18)22(15-2-1-3-15)34-23(35)20-12-13-33(14-21(20)32-24(34)31)25(36)37-19-10-6-17(7-11-19)26(28,29)30/h4-5,8-9,15,17,19,22H,1-3,6-7,10-14H2,(H2,31,32)
InChIKeyCZEROWUZGMRQQZ-UHFFFAOYSA-N
XLogP4.97
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.54
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)cyclohexyl] 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of [4-(trifluoromethyl)cyclohexyl] 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 25095712) is [4-(trifluoromethyl)cyclohexyl] 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 [4-(trifluoromethyl)cyclohexyl] 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for [4-(trifluoromethyl)cyclohexyl] 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)OC1CCC(C(F)(F)F)CC1)C2.
What is the InChIKey of [4-(trifluoromethyl)cyclohexyl] 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is CZEROWUZGMRQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F4N4O3/c27-18-8-4-16(5-9-18)22(15-2-1-3-15)34-23(35)20-12-13-33(14-21(20)32-24(34)31)25(36)37-19-10-6-17(7-11-19)26(28,29)30/h4-5,8-9,15,17,19,22H,1-3,6-7,10-14H2,(H2,31,32).
What are the key properties of [4-(trifluoromethyl)cyclohexyl] 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
[4-(trifluoromethyl)cyclohexyl] 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 522.54 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)cyclohexyl] 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 25095712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).