N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylbenzamide

C29H29F3N4O3 — CID 135177134

IUPACN-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylbenzamide
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1-c1ccc(C(=O)N(C)CCO)cc1
InChIInChI=1S/C29H29F3N4O3/c1-17(21-6-5-7-22(14-21)29(30,31)32)33-27-24-15-23(26(39-4)16-25(24)34-18(2)35-27)19-8-10-20(11-9-19)28(38)36(3)12-13-37/h5-11,14-17,37H,12-13H2,1-4H3,(H,33,34,35)/t17-/m1/s1
InChIKeySAYAUBYSBDBDNR-QGZVFWFLSA-N
MW538.57 g/mol
LogP5.87
Rot. Bonds8

About N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylbenzamide

N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylbenzamide (PubChem CID 135177134) has the molecular formula C29H29F3N4O3 and a molecular weight of 538.57 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylbenzamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylbenzamide
PubChem CID135177134
Molecular FormulaC29H29F3N4O3
Molecular Weight538.57 g/mol
Exact Mass538.22
IUPAC NameN-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylbenzamide
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1-c1ccc(C(=O)N(C)CCO)cc1
InChIInChI=1S/C29H29F3N4O3/c1-17(21-6-5-7-22(14-21)29(30,31)32)33-27-24-15-23(26(39-4)16-25(24)34-18(2)35-27)19-8-10-20(11-9-19)28(38)36(3)12-13-37/h5-11,14-17,37H,12-13H2,1-4H3,(H,33,34,35)/t17-/m1/s1
InChIKeySAYAUBYSBDBDNR-QGZVFWFLSA-N
XLogP5.87
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylbenzamide
CID 155539472
2-methoxy-4-[7-methoxy-2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-N,N-dimethylbenzamide
CID 159732742
5-[7-methoxy-2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-2-carboxamide
CID 155513101
7-methoxy-2-methyl-6-(4-oxo-1,4λ5-azaphosphinan-4-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 163808557
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
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
methyl 2-[5-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-2-oxo-1-pyridinyl]acetate
CID 135176728
N-[2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxyethyl]-N,2-dimethylpropanamide
CID 170145981
7-methoxy-2-methyl-6-[1-[(2R)-oxolan-2-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 170146475
7-methoxy-2-methyl-6-[1-[(3S)-oxolan-3-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 170146450
[5-[3-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]phenyl]thiophen-2-yl]methanol
CID 146197308
7-methoxy-2-methyl-4-[[(1R)-1-[3-(1H-pyrazol-4-yl)phenyl]ethyl]amino]quinazolin-6-ol
CID 135336440

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylbenzamide?
The IUPAC name of N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylbenzamide (CID 135177134) is N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylbenzamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylbenzamide?
The canonical SMILES for N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylbenzamide is COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1-c1ccc(C(=O)N(C)CCO)cc1.
What is the InChIKey of N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylbenzamide?
The InChIKey is SAYAUBYSBDBDNR-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H29F3N4O3/c1-17(21-6-5-7-22(14-21)29(30,31)32)33-27-24-15-23(26(39-4)16-25(24)34-18(2)35-27)19-8-10-20(11-9-19)28(38)36(3)12-13-37/h5-11,14-17,37H,12-13H2,1-4H3,(H,33,34,35)/t17-/m1/s1.
What are the key properties of N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylbenzamide?
N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylbenzamide has a molecular weight of 538.57 g/mol, XLogP of 5.87, 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-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylbenzamide is sourced from PubChem (CID 135177134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).