ethane;5-fluoro-2-[(7H-purin-6-ylamino)methyl]-3H-quinazolin-4-one;3-(trifluoromethyl)aniline

C23H22F4N8O — CID 144567196

IUPACethane;5-fluoro-2-[(7H-purin-6-ylamino)methyl]-3H-quinazolin-4-one;3-(trifluoromethyl)aniline
SMILESCC.Nc1cccc(C(F)(F)F)c1.O=c1[nH]c(CNc2ncnc3nc[nH]c23)nc2cccc(F)c12
InChIInChI=1S/C14H10FN7O.C7H6F3N.C2H6/c15-7-2-1-3-8-10(7)14(23)22-9(21-8)4-16-12-11-13(18-5-17-11)20-6-19-12;8-7(9,10)5-2-1-3-6(11)4-5;1-2/h1-3,5-6H,4H2,(H,21,22,23)(H2,16,17,18,19,20);1-4H,11H2;1-2H3
InChIKeyUJQJYLUPSHJFIV-UHFFFAOYSA-N
MW502.48 g/mol
LogP4.65
Rot. Bonds3

About ethane;5-fluoro-2-[(7H-purin-6-ylamino)methyl]-3H-quinazolin-4-one;3-(trifluoromethyl)aniline

ethane;5-fluoro-2-[(7H-purin-6-ylamino)methyl]-3H-quinazolin-4-one;3-(trifluoromethyl)aniline (PubChem CID 144567196) has the molecular formula C23H22F4N8O and a molecular weight of 502.48 g/mol. Its IUPAC name is ethane;5-fluoro-2-[(7H-purin-6-ylamino)methyl]-3H-quinazolin-4-one;3-(trifluoromethyl)aniline.

Molecular Properties

Compound Nameethane;5-fluoro-2-[(7H-purin-6-ylamino)methyl]-3H-quinazolin-4-one;3-(trifluoromethyl)aniline
PubChem CID144567196
Molecular FormulaC23H22F4N8O
Molecular Weight502.48 g/mol
Exact Mass502.19
IUPAC Nameethane;5-fluoro-2-[(7H-purin-6-ylamino)methyl]-3H-quinazolin-4-one;3-(trifluoromethyl)aniline
SMILESCC.Nc1cccc(C(F)(F)F)c1.O=c1[nH]c(CNc2ncnc3nc[nH]c23)nc2cccc(F)c12
InChIInChI=1S/C14H10FN7O.C7H6F3N.C2H6/c15-7-2-1-3-8-10(7)14(23)22-9(21-8)4-16-12-11-13(18-5-17-11)20-6-19-12;8-7(9,10)5-2-1-3-6(11)4-5;1-2/h1-3,5-6H,4H2,(H,21,22,23)(H2,16,17,18,19,20);1-4H,11H2;1-2H3
InChIKeyUJQJYLUPSHJFIV-UHFFFAOYSA-N
XLogP4.65
TPSA138.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.48
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze ethane;5-fluoro-2-[(7H-purin-6-ylamino)methyl]-3H-quinazolin-4-one;3-(trifluoromethyl)aniline with MolForge

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Related Compounds

4-fluoroaniline;2-[(7H-purin-6-ylamino)methyl]-5-(trifluoromethyl)-3H-quinazolin-4-one
CID 144567144
5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]-3H-quinazolin-4-one
CID 136612418
ethane;5-fluoro-3-(propan-2-ylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one
CID 144566973
N-[(2,6-difluorophenyl)methyl]-7H-purin-6-amine
CID 69240317
N-[2-(3-fluorophenyl)-2-methylpropyl]-7H-purin-6-amine
CID 133308417
2-[(1S)-1-amino-1-(7H-purin-6-ylamino)propyl]-5-fluoro-3-phenylquinazolin-4-one
CID 138466929
2-[ethyl-(7H-purin-6-ylamino)amino]-5-fluoro-3-phenylquinazolin-4-one
CID 71660372
3-[ethyl(methyl)amino]-5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 90063504
3-(2,6-difluorophenyl)-2-ethyl-5-fluoroquinazolin-4-one;7H-purin-6-amine
CID 144835464
N-[[3-(2-chlorophenyl)-8-fluoroquinoxalin-2-yl]methyl]-7H-purin-6-amine
CID 25071910
N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-7H-purin-6-amine
CID 39801917
4-amino-2-[(7H-purin-6-ylamino)methyl]phenol
CID 60874727

Frequently Asked Questions

What is the IUPAC name of ethane;5-fluoro-2-[(7H-purin-6-ylamino)methyl]-3H-quinazolin-4-one;3-(trifluoromethyl)aniline?
The IUPAC name of ethane;5-fluoro-2-[(7H-purin-6-ylamino)methyl]-3H-quinazolin-4-one;3-(trifluoromethyl)aniline (CID 144567196) is ethane;5-fluoro-2-[(7H-purin-6-ylamino)methyl]-3H-quinazolin-4-one;3-(trifluoromethyl)aniline.
What is the SMILES notation for ethane;5-fluoro-2-[(7H-purin-6-ylamino)methyl]-3H-quinazolin-4-one;3-(trifluoromethyl)aniline?
The canonical SMILES for ethane;5-fluoro-2-[(7H-purin-6-ylamino)methyl]-3H-quinazolin-4-one;3-(trifluoromethyl)aniline is CC.Nc1cccc(C(F)(F)F)c1.O=c1[nH]c(CNc2ncnc3nc[nH]c23)nc2cccc(F)c12.
What is the InChIKey of ethane;5-fluoro-2-[(7H-purin-6-ylamino)methyl]-3H-quinazolin-4-one;3-(trifluoromethyl)aniline?
The InChIKey is UJQJYLUPSHJFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN7O.C7H6F3N.C2H6/c15-7-2-1-3-8-10(7)14(23)22-9(21-8)4-16-12-11-13(18-5-17-11)20-6-19-12;8-7(9,10)5-2-1-3-6(11)4-5;1-2/h1-3,5-6H,4H2,(H,21,22,23)(H2,16,17,18,19,20);1-4H,11H2;1-2H3.
What are the key properties of ethane;5-fluoro-2-[(7H-purin-6-ylamino)methyl]-3H-quinazolin-4-one;3-(trifluoromethyl)aniline?
ethane;5-fluoro-2-[(7H-purin-6-ylamino)methyl]-3H-quinazolin-4-one;3-(trifluoromethyl)aniline has a molecular weight of 502.48 g/mol, XLogP of 4.65, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-fluoro-2-[(7H-purin-6-ylamino)methyl]-3H-quinazolin-4-one;3-(trifluoromethyl)aniline is sourced from PubChem (CID 144567196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).