N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-6-yl]-N-methylcyclohexa-1,5-diene-1-carboxamide

C28H29F3N4O3 — CID 162608398

IUPACN-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-6-yl]-N-methylcyclohexa-1,5-diene-1-carboxamide
SMILESCOc1cc2nc(C)nc(NCc3cccc(C(F)(F)F)c3)c2cc1C1C=CC(C(=O)N(C)CCO)=CC1
InChIInChI=1S/C28H29F3N4O3/c1-17-33-24-15-25(38-3)22(19-7-9-20(10-8-19)27(37)35(2)11-12-36)14-23(24)26(34-17)32-16-18-5-4-6-21(13-18)28(29,30)31/h4-7,9-10,13-15,19,36H,8,11-12,16H2,1-3H3,(H,32,33,34)
InChIKeyLUHVDCFZJMOCLQ-UHFFFAOYSA-N
MW526.56 g/mol
LogP5.00
Rot. Bonds8

About N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-6-yl]-N-methylcyclohexa-1,5-diene-1-carboxamide

N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-6-yl]-N-methylcyclohexa-1,5-diene-1-carboxamide (PubChem CID 162608398) has the molecular formula C28H29F3N4O3 and a molecular weight of 526.56 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-6-yl]-N-methylcyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-6-yl]-N-methylcyclohexa-1,5-diene-1-carboxamide
PubChem CID162608398
Molecular FormulaC28H29F3N4O3
Molecular Weight526.56 g/mol
Exact Mass526.22
IUPAC NameN-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-6-yl]-N-methylcyclohexa-1,5-diene-1-carboxamide
SMILESCOc1cc2nc(C)nc(NCc3cccc(C(F)(F)F)c3)c2cc1C1C=CC(C(=O)N(C)CCO)=CC1
InChIInChI=1S/C28H29F3N4O3/c1-17-33-24-15-25(38-3)22(19-7-9-20(10-8-19)27(37)35(2)11-12-36)14-23(24)26(34-17)32-16-18-5-4-6-21(13-18)28(29,30)31/h4-7,9-10,13-15,19,36H,8,11-12,16H2,1-3H3,(H,32,33,34)
InChIKeyLUHVDCFZJMOCLQ-UHFFFAOYSA-N
XLogP5.00
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.56
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-6-yl]-N-methylcyclohexa-1,5-diene-1-carboxamide 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

6,7-dimethoxy-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146944
N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylbenzamide
CID 135177134
7-methoxy-6-(1-methoxybutan-2-yloxy)-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146197
7-methoxy-2-methyl-6-[2-(oxetan-3-yloxy)ethoxy]-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146381
6-(2-methoxyethoxy)-2-methyl-7-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146165
5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-11,14,17-trioxa-4,6-diazatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-7-amine
CID 167153847
2-[5-[[4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxyphenyl]-N,N-dimethylacetamide
CID 167266610
2-N-[3-(dimethylamino)phenyl]-6,7-dimethoxy-4-N-[[3-(trifluoromethyl)phenyl]methyl]quinazoline-2,4-diamine
CID 117089958
6-(2-cyclopropyloxyethoxy)-2-methyl-7-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146747
N-[[3-[(E)-2-cyclopropylethenyl]phenyl]methyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 142433057
trans-(1S,4R)-3-hydroxy-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexane-1-carboxylic acid
CID 135176566
2-methoxy-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylbenzamide
CID 155539472

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-6-yl]-N-methylcyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-6-yl]-N-methylcyclohexa-1,5-diene-1-carboxamide (CID 162608398) is N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-6-yl]-N-methylcyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-6-yl]-N-methylcyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-6-yl]-N-methylcyclohexa-1,5-diene-1-carboxamide is COc1cc2nc(C)nc(NCc3cccc(C(F)(F)F)c3)c2cc1C1C=CC(C(=O)N(C)CCO)=CC1.
What is the InChIKey of N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-6-yl]-N-methylcyclohexa-1,5-diene-1-carboxamide?
The InChIKey is LUHVDCFZJMOCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O3/c1-17-33-24-15-25(38-3)22(19-7-9-20(10-8-19)27(37)35(2)11-12-36)14-23(24)26(34-17)32-16-18-5-4-6-21(13-18)28(29,30)31/h4-7,9-10,13-15,19,36H,8,11-12,16H2,1-3H3,(H,32,33,34).
What are the key properties of N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-6-yl]-N-methylcyclohexa-1,5-diene-1-carboxamide?
N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-6-yl]-N-methylcyclohexa-1,5-diene-1-carboxamide has a molecular weight of 526.56 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-6-yl]-N-methylcyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 162608398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).