N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxy-2-methyl-7-(oxetan-3-ylmethoxy)quinazolin-4-amine

C23H25F3N4O3 — CID 170317384

IUPACN-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxy-2-methyl-7-(oxetan-3-ylmethoxy)quinazolin-4-amine
SMILESCOc1cc2c(NC(C)c3cc(N)cc(C(F)(F)F)c3)nc(C)nc2cc1OCC1COC1
InChIInChI=1S/C23H25F3N4O3/c1-12(15-4-16(23(24,25)26)6-17(27)5-15)28-22-18-7-20(31-3)21(33-11-14-9-32-10-14)8-19(18)29-13(2)30-22/h4-8,12,14H,9-11,27H2,1-3H3,(H,28,29,30)
InChIKeyDRIQERNCJHTTLL-UHFFFAOYSA-N
MW462.47 g/mol
LogP4.75
Rot. Bonds7

About N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxy-2-methyl-7-(oxetan-3-ylmethoxy)quinazolin-4-amine

N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxy-2-methyl-7-(oxetan-3-ylmethoxy)quinazolin-4-amine (PubChem CID 170317384) has the molecular formula C23H25F3N4O3 and a molecular weight of 462.47 g/mol. Its IUPAC name is N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxy-2-methyl-7-(oxetan-3-ylmethoxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxy-2-methyl-7-(oxetan-3-ylmethoxy)quinazolin-4-amine
PubChem CID170317384
Molecular FormulaC23H25F3N4O3
Molecular Weight462.47 g/mol
Exact Mass462.19
IUPAC NameN-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxy-2-methyl-7-(oxetan-3-ylmethoxy)quinazolin-4-amine
SMILESCOc1cc2c(NC(C)c3cc(N)cc(C(F)(F)F)c3)nc(C)nc2cc1OCC1COC1
InChIInChI=1S/C23H25F3N4O3/c1-12(15-4-16(23(24,25)26)6-17(27)5-15)28-22-18-7-20(31-3)21(33-11-14-9-32-10-14)8-19(18)29-13(2)30-22/h4-8,12,14H,9-11,27H2,1-3H3,(H,28,29,30)
InChIKeyDRIQERNCJHTTLL-UHFFFAOYSA-N
XLogP4.75
TPSA91.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxy-2-methyl-7-(oxetan-3-ylmethoxy)quinazolin-4-amine 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

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(2R)-2-(oxetan-3-yloxy)propoxy]quinazolin-4-amine
CID 163261858
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-[(1-methoxycyclopropyl)methoxy]-2-methylquinazolin-4-amine
CID 164873130
N-[2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxyethyl]-N,2-dimethylpropanamide
CID 170145981
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-[(1S)-1-[1-(methoxymethyl)cyclopropyl]ethoxy]-2-methylquinazolin-4-amine
CID 167028841
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] 2-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 167197384
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[(1R)-1-[1-[(dimethylamino)methyl]-3,3-difluorocyclobutyl]ethoxy]-7-methoxy-2-methylquinazolin-4-amine
CID 167028833
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] piperazine-1-carboxylate
CID 167197387
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate
CID 167197382
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] (2S)-2,4-dimethylpiperazine-1-carboxylate
CID 167197506
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1-imino-1-oxothian-4-yl)-7-methoxy-2-methylquinazolin-4-amine
CID 170316397
N-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 174181337
ethyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate
CID 166066167

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxy-2-methyl-7-(oxetan-3-ylmethoxy)quinazolin-4-amine?
The IUPAC name of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxy-2-methyl-7-(oxetan-3-ylmethoxy)quinazolin-4-amine (CID 170317384) is N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxy-2-methyl-7-(oxetan-3-ylmethoxy)quinazolin-4-amine.
What is the SMILES notation for N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxy-2-methyl-7-(oxetan-3-ylmethoxy)quinazolin-4-amine?
The canonical SMILES for N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxy-2-methyl-7-(oxetan-3-ylmethoxy)quinazolin-4-amine is COc1cc2c(NC(C)c3cc(N)cc(C(F)(F)F)c3)nc(C)nc2cc1OCC1COC1.
What is the InChIKey of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxy-2-methyl-7-(oxetan-3-ylmethoxy)quinazolin-4-amine?
The InChIKey is DRIQERNCJHTTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O3/c1-12(15-4-16(23(24,25)26)6-17(27)5-15)28-22-18-7-20(31-3)21(33-11-14-9-32-10-14)8-19(18)29-13(2)30-22/h4-8,12,14H,9-11,27H2,1-3H3,(H,28,29,30).
What are the key properties of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxy-2-methyl-7-(oxetan-3-ylmethoxy)quinazolin-4-amine?
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxy-2-methyl-7-(oxetan-3-ylmethoxy)quinazolin-4-amine has a molecular weight of 462.47 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxy-2-methyl-7-(oxetan-3-ylmethoxy)quinazolin-4-amine is sourced from PubChem (CID 170317384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).