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

C23H19F3N8O — CID 73332637

IUPAC3-anilino-2-[1-(7H-purin-6-ylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one
SMILESCCC(Nc1ncnc2nc[nH]c12)c1nc2cccc(C(F)(F)F)c2c(=O)n1Nc1ccccc1
InChIInChI=1S/C23H19F3N8O/c1-2-15(31-20-18-19(28-11-27-18)29-12-30-20)21-32-16-10-6-9-14(23(24,25)26)17(16)22(35)34(21)33-13-7-4-3-5-8-13/h3-12,15,33H,2H2,1H3,(H2,27,28,29,30,31)
InChIKeyRBWDGXLWBXSAIQ-UHFFFAOYSA-N
MW480.45 g/mol
LogP4.52
Rot. Bonds6

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

3-anilino-2-[1-(7H-purin-6-ylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one (PubChem CID 73332637) has the molecular formula C23H19F3N8O and a molecular weight of 480.45 g/mol. Its IUPAC name is 3-anilino-2-[1-(7H-purin-6-ylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-anilino-2-[1-(7H-purin-6-ylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one
PubChem CID73332637
Molecular FormulaC23H19F3N8O
Molecular Weight480.45 g/mol
Exact Mass480.16
IUPAC Name3-anilino-2-[1-(7H-purin-6-ylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one
SMILESCCC(Nc1ncnc2nc[nH]c12)c1nc2cccc(C(F)(F)F)c2c(=O)n1Nc1ccccc1
InChIInChI=1S/C23H19F3N8O/c1-2-15(31-20-18-19(28-11-27-18)29-12-30-20)21-32-16-10-6-9-14(23(24,25)26)17(16)22(35)34(21)33-13-7-4-3-5-8-13/h3-12,15,33H,2H2,1H3,(H2,27,28,29,30,31)
InChIKeyRBWDGXLWBXSAIQ-UHFFFAOYSA-N
XLogP4.52
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-anilino-2-[1-(7H-purin-6-ylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 73332633
3-anilino-5-chloro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 90063422
5-chloro-2-[1-(7H-purin-6-ylamino)propyl]-3-(pyridin-4-ylamino)quinazolin-4-one
CID 73331433
3-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]-2-[1-(7H-purin-6-ylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one
CID 90063399
ethane;3-[[5-fluoro-4-oxo-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-3-yl]amino]benzonitrile
CID 144567178
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-anilino-5-chloro-7-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 141459000
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
3-anilino-7-fluoro-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one;ethane
CID 144567018

Frequently Asked Questions

What is the IUPAC name of 3-anilino-2-[1-(7H-purin-6-ylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 3-anilino-2-[1-(7H-purin-6-ylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one (CID 73332637) is 3-anilino-2-[1-(7H-purin-6-ylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 3-anilino-2-[1-(7H-purin-6-ylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 3-anilino-2-[1-(7H-purin-6-ylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one is CCC(Nc1ncnc2nc[nH]c12)c1nc2cccc(C(F)(F)F)c2c(=O)n1Nc1ccccc1.
What is the InChIKey of 3-anilino-2-[1-(7H-purin-6-ylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one?
The InChIKey is RBWDGXLWBXSAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N8O/c1-2-15(31-20-18-19(28-11-27-18)29-12-30-20)21-32-16-10-6-9-14(23(24,25)26)17(16)22(35)34(21)33-13-7-4-3-5-8-13/h3-12,15,33H,2H2,1H3,(H2,27,28,29,30,31).
What are the key properties of 3-anilino-2-[1-(7H-purin-6-ylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one?
3-anilino-2-[1-(7H-purin-6-ylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one has a molecular weight of 480.45 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-2-[1-(7H-purin-6-ylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 73332637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).