3-(3,5-difluorophenyl)-2-[2-hydroxy-1-(7H-purin-6-ylamino)ethyl]-5-methylquinazolin-4-one

C22H17F2N7O2 — CID 90132484

IUPAC3-(3,5-difluorophenyl)-2-[2-hydroxy-1-(7H-purin-6-ylamino)ethyl]-5-methylquinazolin-4-one
SMILESCc1cccc2nc(C(CO)Nc3ncnc4nc[nH]c34)n(-c3cc(F)cc(F)c3)c(=O)c12
InChIInChI=1S/C22H17F2N7O2/c1-11-3-2-4-15-17(11)22(33)31(14-6-12(23)5-13(24)7-14)21(30-15)16(8-32)29-20-18-19(26-9-25-18)27-10-28-20/h2-7,9-10,16,32H,8H2,1H3,(H2,25,26,27,28,29)
InChIKeyIHDQDSUQQMBQLU-UHFFFAOYSA-N
MW449.42 g/mol
LogP2.78
Rot. Bonds5

About 3-(3,5-difluorophenyl)-2-[2-hydroxy-1-(7H-purin-6-ylamino)ethyl]-5-methylquinazolin-4-one

3-(3,5-difluorophenyl)-2-[2-hydroxy-1-(7H-purin-6-ylamino)ethyl]-5-methylquinazolin-4-one (PubChem CID 90132484) has the molecular formula C22H17F2N7O2 and a molecular weight of 449.42 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-2-[2-hydroxy-1-(7H-purin-6-ylamino)ethyl]-5-methylquinazolin-4-one.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-2-[2-hydroxy-1-(7H-purin-6-ylamino)ethyl]-5-methylquinazolin-4-one
PubChem CID90132484
Molecular FormulaC22H17F2N7O2
Molecular Weight449.42 g/mol
Exact Mass449.14
IUPAC Name3-(3,5-difluorophenyl)-2-[2-hydroxy-1-(7H-purin-6-ylamino)ethyl]-5-methylquinazolin-4-one
SMILESCc1cccc2nc(C(CO)Nc3ncnc4nc[nH]c34)n(-c3cc(F)cc(F)c3)c(=O)c12
InChIInChI=1S/C22H17F2N7O2/c1-11-3-2-4-15-17(11)22(33)31(14-6-12(23)5-13(24)7-14)21(30-15)16(8-32)29-20-18-19(26-9-25-18)27-10-28-20/h2-7,9-10,16,32H,8H2,1H3,(H2,25,26,27,28,29)
InChIKeyIHDQDSUQQMBQLU-UHFFFAOYSA-N
XLogP2.78
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-(3,5-difluorophenyl)-2-[2-hydroxy-1-(7H-purin-6-ylamino)ethyl]-5-methylquinazolin-4-one with MolForge

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Related Compounds

5-chloro-3-(3,5-difluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 11677104
2-(4-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 58008757
5-chloro-6-fluoro-3-(3-fluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044336
5-fluoro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043702
3-[5-methyl-4-oxo-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]benzonitrile
CID 11517414
5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 86272144
3-(3,5-difluorophenyl)-6-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118044120
8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 67950705
5-chloro-6-fluoro-3-(4-fluorophenyl)-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044159
5-chloro-6-fluoro-3-(4-fluorophenyl)-2-[(1R)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044121
5-chloro-6-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044172
5-chloro-6-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044338

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-2-[2-hydroxy-1-(7H-purin-6-ylamino)ethyl]-5-methylquinazolin-4-one?
The IUPAC name of 3-(3,5-difluorophenyl)-2-[2-hydroxy-1-(7H-purin-6-ylamino)ethyl]-5-methylquinazolin-4-one (CID 90132484) is 3-(3,5-difluorophenyl)-2-[2-hydroxy-1-(7H-purin-6-ylamino)ethyl]-5-methylquinazolin-4-one.
What is the SMILES notation for 3-(3,5-difluorophenyl)-2-[2-hydroxy-1-(7H-purin-6-ylamino)ethyl]-5-methylquinazolin-4-one?
The canonical SMILES for 3-(3,5-difluorophenyl)-2-[2-hydroxy-1-(7H-purin-6-ylamino)ethyl]-5-methylquinazolin-4-one is Cc1cccc2nc(C(CO)Nc3ncnc4nc[nH]c34)n(-c3cc(F)cc(F)c3)c(=O)c12.
What is the InChIKey of 3-(3,5-difluorophenyl)-2-[2-hydroxy-1-(7H-purin-6-ylamino)ethyl]-5-methylquinazolin-4-one?
The InChIKey is IHDQDSUQQMBQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N7O2/c1-11-3-2-4-15-17(11)22(33)31(14-6-12(23)5-13(24)7-14)21(30-15)16(8-32)29-20-18-19(26-9-25-18)27-10-28-20/h2-7,9-10,16,32H,8H2,1H3,(H2,25,26,27,28,29).
What are the key properties of 3-(3,5-difluorophenyl)-2-[2-hydroxy-1-(7H-purin-6-ylamino)ethyl]-5-methylquinazolin-4-one?
3-(3,5-difluorophenyl)-2-[2-hydroxy-1-(7H-purin-6-ylamino)ethyl]-5-methylquinazolin-4-one has a molecular weight of 449.42 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-2-[2-hydroxy-1-(7H-purin-6-ylamino)ethyl]-5-methylquinazolin-4-one is sourced from PubChem (CID 90132484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).