5,7-difluoro-2-[1-(7H-purin-6-ylamino)ethyl]-3H-quinazolin-4-one

C15H11F2N7O — CID 136612419

IUPAC5,7-difluoro-2-[1-(7H-purin-6-ylamino)ethyl]-3H-quinazolin-4-one
SMILESCC(Nc1ncnc2nc[nH]c12)c1nc2cc(F)cc(F)c2c(=O)[nH]1
InChIInChI=1S/C15H11F2N7O/c1-6(22-14-11-13(19-4-18-11)20-5-21-14)12-23-9-3-7(16)2-8(17)10(9)15(25)24-12/h2-6H,1H3,(H,23,24,25)(H2,18,19,20,21,22)
InChIKeyZRRQHALFGFCOSU-UHFFFAOYSA-N
MW343.30 g/mol
LogP2.04
Rot. Bonds3

About 5,7-difluoro-2-[1-(7H-purin-6-ylamino)ethyl]-3H-quinazolin-4-one

5,7-difluoro-2-[1-(7H-purin-6-ylamino)ethyl]-3H-quinazolin-4-one (PubChem CID 136612419) has the molecular formula C15H11F2N7O and a molecular weight of 343.30 g/mol. Its IUPAC name is 5,7-difluoro-2-[1-(7H-purin-6-ylamino)ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name5,7-difluoro-2-[1-(7H-purin-6-ylamino)ethyl]-3H-quinazolin-4-one
PubChem CID136612419
Molecular FormulaC15H11F2N7O
Molecular Weight343.30 g/mol
Exact Mass343.10
IUPAC Name5,7-difluoro-2-[1-(7H-purin-6-ylamino)ethyl]-3H-quinazolin-4-one
SMILESCC(Nc1ncnc2nc[nH]c12)c1nc2cc(F)cc(F)c2c(=O)[nH]1
InChIInChI=1S/C15H11F2N7O/c1-6(22-14-11-13(19-4-18-11)20-5-21-14)12-23-9-3-7(16)2-8(17)10(9)15(25)24-12/h2-6H,1H3,(H,23,24,25)(H2,18,19,20,21,22)
InChIKeyZRRQHALFGFCOSU-UHFFFAOYSA-N
XLogP2.04
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(7H-purin-6-ylamino)ethyl]-3H-quinazolin-4-one
CID 136602511
5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]-3H-quinazolin-4-one
CID 136612418
3-anilino-5-chloro-7-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 141459000
3-anilino-7-fluoro-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one;ethane
CID 144567018
3-(2,4-difluorophenyl)-5-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043712
3-(2,4-difluorophenyl)-5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118044232
5-fluoro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043702
3-(3,5-difluorophenyl)-6-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118044120
8-chloro-7-fluoro-2-(4-fluorophenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044009
3-(3,4-difluorophenyl)-6-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118044127
3-(4-chlorophenyl)-6-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118044334
2-(2,5-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044308

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-2-[1-(7H-purin-6-ylamino)ethyl]-3H-quinazolin-4-one?
The IUPAC name of 5,7-difluoro-2-[1-(7H-purin-6-ylamino)ethyl]-3H-quinazolin-4-one (CID 136612419) is 5,7-difluoro-2-[1-(7H-purin-6-ylamino)ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 5,7-difluoro-2-[1-(7H-purin-6-ylamino)ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 5,7-difluoro-2-[1-(7H-purin-6-ylamino)ethyl]-3H-quinazolin-4-one is CC(Nc1ncnc2nc[nH]c12)c1nc2cc(F)cc(F)c2c(=O)[nH]1.
What is the InChIKey of 5,7-difluoro-2-[1-(7H-purin-6-ylamino)ethyl]-3H-quinazolin-4-one?
The InChIKey is ZRRQHALFGFCOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N7O/c1-6(22-14-11-13(19-4-18-11)20-5-21-14)12-23-9-3-7(16)2-8(17)10(9)15(25)24-12/h2-6H,1H3,(H,23,24,25)(H2,18,19,20,21,22).
What are the key properties of 5,7-difluoro-2-[1-(7H-purin-6-ylamino)ethyl]-3H-quinazolin-4-one?
5,7-difluoro-2-[1-(7H-purin-6-ylamino)ethyl]-3H-quinazolin-4-one has a molecular weight of 343.30 g/mol, XLogP of 2.04, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-2-[1-(7H-purin-6-ylamino)ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136612419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).