3-anilino-7-fluoro-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one;ethane

C24H25FN8O — CID 144567018

IUPAC3-anilino-7-fluoro-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one;ethane
SMILESCC.Cc1cc(F)cc2nc(C(C)Nc3ncnc4nc[nH]c34)n(Nc3ccccc3)c(=O)c12
InChIInChI=1S/C22H19FN8O.C2H6/c1-12-8-14(23)9-16-17(12)22(32)31(30-15-6-4-3-5-7-15)21(29-16)13(2)28-20-18-19(25-10-24-18)26-11-27-20;1-2/h3-11,13,30H,1-2H3,(H2,24,25,26,27,28);1-2H3
InChIKeyFZCSWBOVTHRIKB-UHFFFAOYSA-N
MW460.52 g/mol
LogP4.58
Rot. Bonds5

About 3-anilino-7-fluoro-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one;ethane

3-anilino-7-fluoro-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one;ethane (PubChem CID 144567018) has the molecular formula C24H25FN8O and a molecular weight of 460.52 g/mol. Its IUPAC name is 3-anilino-7-fluoro-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one;ethane.

Molecular Properties

Compound Name3-anilino-7-fluoro-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one;ethane
PubChem CID144567018
Molecular FormulaC24H25FN8O
Molecular Weight460.52 g/mol
Exact Mass460.21
IUPAC Name3-anilino-7-fluoro-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one;ethane
SMILESCC.Cc1cc(F)cc2nc(C(C)Nc3ncnc4nc[nH]c34)n(Nc3ccccc3)c(=O)c12
InChIInChI=1S/C22H19FN8O.C2H6/c1-12-8-14(23)9-16-17(12)22(32)31(30-15-6-4-3-5-7-15)21(29-16)13(2)28-20-18-19(25-10-24-18)26-11-27-20;1-2/h3-11,13,30H,1-2H3,(H2,24,25,26,27,28);1-2H3
InChIKeyFZCSWBOVTHRIKB-UHFFFAOYSA-N
XLogP4.58
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-anilino-7-fluoro-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one;ethane with MolForge

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Related Compounds

3-anilino-5-chloro-7-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 141459000
3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73331000
3-anilino-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73330998
5-chloro-3-(4-fluoroanilino)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73331002
3-(2,6-dimethyl-4-phosphanylanilino)-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 144566844
3-(4-fluoro-2-methylanilino)-5-propyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 144566928
3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 73332633
6-fluoro-3-phenyl-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043854
3-anilino-5-chloro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 90063422
5-chloro-3-[(1-methyl-6-oxo-3-pyridinyl)amino]-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73331435
3-anilino-2-[1-(7H-purin-6-ylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one
CID 73332637
3-(3,5-difluorophenyl)-6-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118044120

Frequently Asked Questions

What is the IUPAC name of 3-anilino-7-fluoro-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one;ethane?
The IUPAC name of 3-anilino-7-fluoro-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one;ethane (CID 144567018) is 3-anilino-7-fluoro-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one;ethane.
What is the SMILES notation for 3-anilino-7-fluoro-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one;ethane?
The canonical SMILES for 3-anilino-7-fluoro-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one;ethane is CC.Cc1cc(F)cc2nc(C(C)Nc3ncnc4nc[nH]c34)n(Nc3ccccc3)c(=O)c12.
What is the InChIKey of 3-anilino-7-fluoro-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one;ethane?
The InChIKey is FZCSWBOVTHRIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN8O.C2H6/c1-12-8-14(23)9-16-17(12)22(32)31(30-15-6-4-3-5-7-15)21(29-16)13(2)28-20-18-19(25-10-24-18)26-11-27-20;1-2/h3-11,13,30H,1-2H3,(H2,24,25,26,27,28);1-2H3.
What are the key properties of 3-anilino-7-fluoro-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one;ethane?
3-anilino-7-fluoro-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one;ethane has a molecular weight of 460.52 g/mol, XLogP of 4.58, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-7-fluoro-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one;ethane is sourced from PubChem (CID 144567018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).