2-[(1S)-1-deuterio-1-[(8-deuterio-9H-purin-6-yl)amino]ethyl]-6-fluoro-3-phenylquinazolin-4-one

C21H16FN7O — CID 140814472

IUPAC2-[(1S)-1-deuterio-1-[(8-deuterio-9H-purin-6-yl)amino]ethyl]-6-fluoro-3-phenylquinazolin-4-one
SMILES[2H]c1nc2c(N[C@@]([2H])(C)c3nc4ccc(F)cc4c(=O)n3-c3ccccc3)ncnc2[nH]1
InChIInChI=1S/C21H16FN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-16-8-7-13(22)9-15(16)21(30)29(20)14-5-3-2-4-6-14/h2-12H,1H3,(H2,23,24,25,26,27)/t12-/m0/s1/i10D,12D
InChIKeyDOCINCLJNAXZQF-ISBFYMHJSA-N
MW403.42 g/mol
LogP3.36
Rot. Bonds4

About 2-[(1S)-1-deuterio-1-[(8-deuterio-9H-purin-6-yl)amino]ethyl]-6-fluoro-3-phenylquinazolin-4-one

2-[(1S)-1-deuterio-1-[(8-deuterio-9H-purin-6-yl)amino]ethyl]-6-fluoro-3-phenylquinazolin-4-one (PubChem CID 140814472) has the molecular formula C21H16FN7O and a molecular weight of 403.42 g/mol. Its IUPAC name is 2-[(1S)-1-deuterio-1-[(8-deuterio-9H-purin-6-yl)amino]ethyl]-6-fluoro-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-deuterio-1-[(8-deuterio-9H-purin-6-yl)amino]ethyl]-6-fluoro-3-phenylquinazolin-4-one
PubChem CID140814472
Molecular FormulaC21H16FN7O
Molecular Weight403.42 g/mol
Exact Mass403.15
IUPAC Name2-[(1S)-1-deuterio-1-[(8-deuterio-9H-purin-6-yl)amino]ethyl]-6-fluoro-3-phenylquinazolin-4-one
SMILES[2H]c1nc2c(N[C@@]([2H])(C)c3nc4ccc(F)cc4c(=O)n3-c3ccccc3)ncnc2[nH]1
InChIInChI=1S/C21H16FN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-16-8-7-13(22)9-15(16)21(30)29(20)14-5-3-2-4-6-14/h2-12H,1H3,(H2,23,24,25,26,27)/t12-/m0/s1/i10D,12D
InChIKeyDOCINCLJNAXZQF-ISBFYMHJSA-N
XLogP3.36
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-deuterio-1-[(8-deuterio-9H-purin-6-yl)amino]ethyl]-6-fluoro-3-phenylquinazolin-4-one?
The IUPAC name of 2-[(1S)-1-deuterio-1-[(8-deuterio-9H-purin-6-yl)amino]ethyl]-6-fluoro-3-phenylquinazolin-4-one (CID 140814472) is 2-[(1S)-1-deuterio-1-[(8-deuterio-9H-purin-6-yl)amino]ethyl]-6-fluoro-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-deuterio-1-[(8-deuterio-9H-purin-6-yl)amino]ethyl]-6-fluoro-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-deuterio-1-[(8-deuterio-9H-purin-6-yl)amino]ethyl]-6-fluoro-3-phenylquinazolin-4-one is [2H]c1nc2c(N[C@@]([2H])(C)c3nc4ccc(F)cc4c(=O)n3-c3ccccc3)ncnc2[nH]1.
What is the InChIKey of 2-[(1S)-1-deuterio-1-[(8-deuterio-9H-purin-6-yl)amino]ethyl]-6-fluoro-3-phenylquinazolin-4-one?
The InChIKey is DOCINCLJNAXZQF-ISBFYMHJSA-N. The full InChI is InChI=1S/C21H16FN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-16-8-7-13(22)9-15(16)21(30)29(20)14-5-3-2-4-6-14/h2-12H,1H3,(H2,23,24,25,26,27)/t12-/m0/s1/i10D,12D.
What are the key properties of 2-[(1S)-1-deuterio-1-[(8-deuterio-9H-purin-6-yl)amino]ethyl]-6-fluoro-3-phenylquinazolin-4-one?
2-[(1S)-1-deuterio-1-[(8-deuterio-9H-purin-6-yl)amino]ethyl]-6-fluoro-3-phenylquinazolin-4-one has a molecular weight of 403.42 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-deuterio-1-[(8-deuterio-9H-purin-6-yl)amino]ethyl]-6-fluoro-3-phenylquinazolin-4-one is sourced from PubChem (CID 140814472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).