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

C25H24F2N4O3 — CID 59415386

IUPAC(2,2-difluorocyclopropyl)methyl 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESNc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)OCC1CC1(F)F)C2
InChIInChI=1S/C25H24F2N4O3/c26-25(27)13-18(25)15-34-24(33)30-12-11-19-20(14-30)29-23(28)31(22(19)32)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18,21H,11-15H2,(H2,28,29)
InChIKeyFLYIDLXZJCVSCA-UHFFFAOYSA-N
MW466.49 g/mol
LogP3.61
Rot. Bonds5

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

(2,2-difluorocyclopropyl)methyl 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 59415386) has the molecular formula C25H24F2N4O3 and a molecular weight of 466.49 g/mol. Its IUPAC name is (2,2-difluorocyclopropyl)methyl 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Name(2,2-difluorocyclopropyl)methyl 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID59415386
Molecular FormulaC25H24F2N4O3
Molecular Weight466.49 g/mol
Exact Mass466.18
IUPAC Name(2,2-difluorocyclopropyl)methyl 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESNc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)OCC1CC1(F)F)C2
InChIInChI=1S/C25H24F2N4O3/c26-25(27)13-18(25)15-34-24(33)30-12-11-19-20(14-30)29-23(28)31(22(19)32)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18,21H,11-15H2,(H2,28,29)
InChIKeyFLYIDLXZJCVSCA-UHFFFAOYSA-N
XLogP3.61
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,2-difluorocyclopropyl)methyl 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of (2,2-difluorocyclopropyl)methyl 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 59415386) is (2,2-difluorocyclopropyl)methyl 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for (2,2-difluorocyclopropyl)methyl 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for (2,2-difluorocyclopropyl)methyl 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Nc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)OCC1CC1(F)F)C2.
What is the InChIKey of (2,2-difluorocyclopropyl)methyl 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is FLYIDLXZJCVSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O3/c26-25(27)13-18(25)15-34-24(33)30-12-11-19-20(14-30)29-23(28)31(22(19)32)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18,21H,11-15H2,(H2,28,29).
What are the key properties of (2,2-difluorocyclopropyl)methyl 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
(2,2-difluorocyclopropyl)methyl 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 466.49 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluorocyclopropyl)methyl 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 59415386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).