5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]-3H-quinazolin-4-one

C16H14FN7O — CID 136612418

IUPAC5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]-3H-quinazolin-4-one
SMILESCC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)[nH]1
InChIInChI=1S/C16H14FN7O/c1-2-9(22-15-12-14(19-6-18-12)20-7-21-15)13-23-10-5-3-4-8(17)11(10)16(25)24-13/h3-7,9H,2H2,1H3,(H,23,24,25)(H2,18,19,20,21,22)/t9-/m0/s1
InChIKeyVVEPINOPQGZMJY-VIFPVBQESA-N
MW339.33 g/mol
LogP2.29
Rot. Bonds4

About 5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]-3H-quinazolin-4-one

5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]-3H-quinazolin-4-one (PubChem CID 136612418) has the molecular formula C16H14FN7O and a molecular weight of 339.33 g/mol. Its IUPAC name is 5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]-3H-quinazolin-4-one
PubChem CID136612418
Molecular FormulaC16H14FN7O
Molecular Weight339.33 g/mol
Exact Mass339.12
IUPAC Name5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]-3H-quinazolin-4-one
SMILESCC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)[nH]1
InChIInChI=1S/C16H14FN7O/c1-2-9(22-15-12-14(19-6-18-12)20-7-21-15)13-23-10-5-3-4-8(17)11(10)16(25)24-13/h3-7,9H,2H2,1H3,(H,23,24,25)(H2,18,19,20,21,22)/t9-/m0/s1
InChIKeyVVEPINOPQGZMJY-VIFPVBQESA-N
XLogP2.29
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 73332633
5,7-difluoro-2-[1-(7H-purin-6-ylamino)ethyl]-3H-quinazolin-4-one
CID 136612419
5-chloro-3-(3,5-difluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 11677104
ethane;3-[[5-fluoro-4-oxo-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-3-yl]amino]benzonitrile
CID 144567178
6-fluoro-3-(2-fluorophenyl)-5-methyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 144835144
2-(3,4-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118044215
3-[ethyl(methyl)amino]-5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 90063504
2-[1-(7H-purin-6-ylamino)ethyl]-3H-quinazolin-4-one
CID 136602511
5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 86272144
8-chloro-2-(2,6-difluorophenyl)-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118043824
5-chloro-6-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044338
5-chloro-6-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044172

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]-3H-quinazolin-4-one?
The IUPAC name of 5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]-3H-quinazolin-4-one (CID 136612418) is 5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]-3H-quinazolin-4-one.
What is the SMILES notation for 5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]-3H-quinazolin-4-one?
The canonical SMILES for 5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]-3H-quinazolin-4-one is CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)[nH]1.
What is the InChIKey of 5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]-3H-quinazolin-4-one?
The InChIKey is VVEPINOPQGZMJY-VIFPVBQESA-N. The full InChI is InChI=1S/C16H14FN7O/c1-2-9(22-15-12-14(19-6-18-12)20-7-21-15)13-23-10-5-3-4-8(17)11(10)16(25)24-13/h3-7,9H,2H2,1H3,(H,23,24,25)(H2,18,19,20,21,22)/t9-/m0/s1.
What are the key properties of 5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]-3H-quinazolin-4-one?
5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]-3H-quinazolin-4-one has a molecular weight of 339.33 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136612418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).