3-(2,6-difluorophenyl)-2-ethyl-5-fluoroquinazolin-4-one;7H-purin-6-amine

C21H16F3N7O — CID 144835464

IUPAC3-(2,6-difluorophenyl)-2-ethyl-5-fluoroquinazolin-4-one;7H-purin-6-amine
SMILESCCc1nc2cccc(F)c2c(=O)n1-c1c(F)cccc1F.Nc1ncnc2nc[nH]c12
InChIInChI=1S/C16H11F3N2O.C5H5N5/c1-2-13-20-12-8-4-5-9(17)14(12)16(22)21(13)15-10(18)6-3-7-11(15)19;6-4-3-5(9-1-7-3)10-2-8-4/h3-8H,2H2,1H3;1-2H,(H3,6,7,8,9,10)
InChIKeySKVNOZGFRKIFPR-UHFFFAOYSA-N
MW439.40 g/mol
LogP3.30
Rot. Bonds2

About 3-(2,6-difluorophenyl)-2-ethyl-5-fluoroquinazolin-4-one;7H-purin-6-amine

3-(2,6-difluorophenyl)-2-ethyl-5-fluoroquinazolin-4-one;7H-purin-6-amine (PubChem CID 144835464) has the molecular formula C21H16F3N7O and a molecular weight of 439.40 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)-2-ethyl-5-fluoroquinazolin-4-one;7H-purin-6-amine.

Molecular Properties

Compound Name3-(2,6-difluorophenyl)-2-ethyl-5-fluoroquinazolin-4-one;7H-purin-6-amine
PubChem CID144835464
Molecular FormulaC21H16F3N7O
Molecular Weight439.40 g/mol
Exact Mass439.14
IUPAC Name3-(2,6-difluorophenyl)-2-ethyl-5-fluoroquinazolin-4-one;7H-purin-6-amine
SMILESCCc1nc2cccc(F)c2c(=O)n1-c1c(F)cccc1F.Nc1ncnc2nc[nH]c12
InChIInChI=1S/C16H11F3N2O.C5H5N5/c1-2-13-20-12-8-4-5-9(17)14(12)16(22)21(13)15-10(18)6-3-7-11(15)19;6-4-3-5(9-1-7-3)10-2-8-4/h3-8H,2H2,1H3;1-2H,(H3,6,7,8,9,10)
InChIKeySKVNOZGFRKIFPR-UHFFFAOYSA-N
XLogP3.30
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluorophenyl)-2-ethyl-5-fluoroquinazolin-4-one;7H-purin-6-amine?
The IUPAC name of 3-(2,6-difluorophenyl)-2-ethyl-5-fluoroquinazolin-4-one;7H-purin-6-amine (CID 144835464) is 3-(2,6-difluorophenyl)-2-ethyl-5-fluoroquinazolin-4-one;7H-purin-6-amine.
What is the SMILES notation for 3-(2,6-difluorophenyl)-2-ethyl-5-fluoroquinazolin-4-one;7H-purin-6-amine?
The canonical SMILES for 3-(2,6-difluorophenyl)-2-ethyl-5-fluoroquinazolin-4-one;7H-purin-6-amine is CCc1nc2cccc(F)c2c(=O)n1-c1c(F)cccc1F.Nc1ncnc2nc[nH]c12.
What is the InChIKey of 3-(2,6-difluorophenyl)-2-ethyl-5-fluoroquinazolin-4-one;7H-purin-6-amine?
The InChIKey is SKVNOZGFRKIFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O.C5H5N5/c1-2-13-20-12-8-4-5-9(17)14(12)16(22)21(13)15-10(18)6-3-7-11(15)19;6-4-3-5(9-1-7-3)10-2-8-4/h3-8H,2H2,1H3;1-2H,(H3,6,7,8,9,10).
What are the key properties of 3-(2,6-difluorophenyl)-2-ethyl-5-fluoroquinazolin-4-one;7H-purin-6-amine?
3-(2,6-difluorophenyl)-2-ethyl-5-fluoroquinazolin-4-one;7H-purin-6-amine has a molecular weight of 439.40 g/mol, XLogP of 3.30, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluorophenyl)-2-ethyl-5-fluoroquinazolin-4-one;7H-purin-6-amine is sourced from PubChem (CID 144835464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).