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

C21H16F4N8O — CID 144567144

IUPAC4-fluoroaniline;2-[(7H-purin-6-ylamino)methyl]-5-(trifluoromethyl)-3H-quinazolin-4-one
SMILESNc1ccc(F)cc1.O=c1[nH]c(CNc2ncnc3nc[nH]c23)nc2cccc(C(F)(F)F)c12
InChIInChI=1S/C15H10F3N7O.C6H6FN/c16-15(17,18)7-2-1-3-8-10(7)14(26)25-9(24-8)4-19-12-11-13(21-5-20-11)23-6-22-12;7-5-1-3-6(8)4-2-5/h1-3,5-6H,4H2,(H,24,25,26)(H2,19,20,21,22,23);1-4H,8H2
InChIKeyNIFWRXWKKMJTOL-UHFFFAOYSA-N
MW472.41 g/mol
LogP3.63
Rot. Bonds3

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

4-fluoroaniline;2-[(7H-purin-6-ylamino)methyl]-5-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 144567144) has the molecular formula C21H16F4N8O and a molecular weight of 472.41 g/mol. Its IUPAC name is 4-fluoroaniline;2-[(7H-purin-6-ylamino)methyl]-5-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name4-fluoroaniline;2-[(7H-purin-6-ylamino)methyl]-5-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID144567144
Molecular FormulaC21H16F4N8O
Molecular Weight472.41 g/mol
Exact Mass472.14
IUPAC Name4-fluoroaniline;2-[(7H-purin-6-ylamino)methyl]-5-(trifluoromethyl)-3H-quinazolin-4-one
SMILESNc1ccc(F)cc1.O=c1[nH]c(CNc2ncnc3nc[nH]c23)nc2cccc(C(F)(F)F)c12
InChIInChI=1S/C15H10F3N7O.C6H6FN/c16-15(17,18)7-2-1-3-8-10(7)14(26)25-9(24-8)4-19-12-11-13(21-5-20-11)23-6-22-12;7-5-1-3-6(8)4-2-5/h1-3,5-6H,4H2,(H,24,25,26)(H2,19,20,21,22,23);1-4H,8H2
InChIKeyNIFWRXWKKMJTOL-UHFFFAOYSA-N
XLogP3.63
TPSA138.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.41
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-fluoroaniline;2-[(7H-purin-6-ylamino)methyl]-5-(trifluoromethyl)-3H-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

Frequently Asked Questions

What is the IUPAC name of 4-fluoroaniline;2-[(7H-purin-6-ylamino)methyl]-5-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 4-fluoroaniline;2-[(7H-purin-6-ylamino)methyl]-5-(trifluoromethyl)-3H-quinazolin-4-one (CID 144567144) is 4-fluoroaniline;2-[(7H-purin-6-ylamino)methyl]-5-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 4-fluoroaniline;2-[(7H-purin-6-ylamino)methyl]-5-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 4-fluoroaniline;2-[(7H-purin-6-ylamino)methyl]-5-(trifluoromethyl)-3H-quinazolin-4-one is Nc1ccc(F)cc1.O=c1[nH]c(CNc2ncnc3nc[nH]c23)nc2cccc(C(F)(F)F)c12.
What is the InChIKey of 4-fluoroaniline;2-[(7H-purin-6-ylamino)methyl]-5-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is NIFWRXWKKMJTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N7O.C6H6FN/c16-15(17,18)7-2-1-3-8-10(7)14(26)25-9(24-8)4-19-12-11-13(21-5-20-11)23-6-22-12;7-5-1-3-6(8)4-2-5/h1-3,5-6H,4H2,(H,24,25,26)(H2,19,20,21,22,23);1-4H,8H2.
What are the key properties of 4-fluoroaniline;2-[(7H-purin-6-ylamino)methyl]-5-(trifluoromethyl)-3H-quinazolin-4-one?
4-fluoroaniline;2-[(7H-purin-6-ylamino)methyl]-5-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 472.41 g/mol, XLogP of 3.63, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoroaniline;2-[(7H-purin-6-ylamino)methyl]-5-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 144567144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).