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

C29H29F3N4O3 — CID 155539472

IUPAC2-methoxy-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylbenzamide
SMILESCOc1cc(-c2cc3c(N[C@H](C)c4cccc(C(F)(F)F)c4)nc(C)nc3cc2OC)ccc1C(=O)N(C)C
InChIInChI=1S/C29H29F3N4O3/c1-16(18-8-7-9-20(12-18)29(30,31)32)33-27-23-14-22(26(39-6)15-24(23)34-17(2)35-27)19-10-11-21(25(13-19)38-5)28(37)36(3)4/h7-16H,1-6H3,(H,33,34,35)/t16-/m1/s1
InChIKeyVLEINPPHOPQMGB-MRXNPFEDSA-N
MW538.57 g/mol
LogP6.52
Rot. Bonds7

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

2-methoxy-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylbenzamide (PubChem CID 155539472) has the molecular formula C29H29F3N4O3 and a molecular weight of 538.57 g/mol. Its IUPAC name is 2-methoxy-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-methoxy-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylbenzamide
PubChem CID155539472
Molecular FormulaC29H29F3N4O3
Molecular Weight538.57 g/mol
Exact Mass538.22
IUPAC Name2-methoxy-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylbenzamide
SMILESCOc1cc(-c2cc3c(N[C@H](C)c4cccc(C(F)(F)F)c4)nc(C)nc3cc2OC)ccc1C(=O)N(C)C
InChIInChI=1S/C29H29F3N4O3/c1-16(18-8-7-9-20(12-18)29(30,31)32)33-27-23-14-22(26(39-6)15-24(23)34-17(2)35-27)19-10-11-21(25(13-19)38-5)28(37)36(3)4/h7-16H,1-6H3,(H,33,34,35)/t16-/m1/s1
InChIKeyVLEINPPHOPQMGB-MRXNPFEDSA-N
XLogP6.52
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-4-[7-methoxy-2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-N,N-dimethylbenzamide
CID 159732742
N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylbenzamide
CID 135177134
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
7-methoxy-2-methyl-6-[1-[(3S)-oxolan-3-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 170146450
methyl 2-[5-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-2-oxo-1-pyridinyl]acetate
CID 135176728
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-4-[[(1R)-1-[3-(1H-pyrazol-4-yl)phenyl]ethyl]amino]quinazolin-6-ol
CID 135336440
6,7-dimethoxy-2-methyl-N-[1-[3-(4-methylsulfonylphenyl)phenyl]ethyl]quinazolin-4-amine
CID 135336379
N-[(1R)-1-[3-[2-(aminomethyl)-4-fluorophenyl]phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 135336581
N-[2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxyethyl]-N,2-dimethylpropanamide
CID 170145981

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylbenzamide?
The IUPAC name of 2-methoxy-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylbenzamide (CID 155539472) is 2-methoxy-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-methoxy-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-methoxy-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylbenzamide is COc1cc(-c2cc3c(N[C@H](C)c4cccc(C(F)(F)F)c4)nc(C)nc3cc2OC)ccc1C(=O)N(C)C.
What is the InChIKey of 2-methoxy-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylbenzamide?
The InChIKey is VLEINPPHOPQMGB-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H29F3N4O3/c1-16(18-8-7-9-20(12-18)29(30,31)32)33-27-23-14-22(26(39-6)15-24(23)34-17(2)35-27)19-10-11-21(25(13-19)38-5)28(37)36(3)4/h7-16H,1-6H3,(H,33,34,35)/t16-/m1/s1.
What are the key properties of 2-methoxy-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylbenzamide?
2-methoxy-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylbenzamide has a molecular weight of 538.57 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 155539472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).