7-methoxy-2-methyl-6-[1-[(2R)-oxolan-2-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine

C25H28F3N3O3 — CID 170146475

IUPAC7-methoxy-2-methyl-6-[1-[(2R)-oxolan-2-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1OC(C)[C@H]1CCCO1
InChIInChI=1S/C25H28F3N3O3/c1-14(17-7-5-8-18(11-17)25(26,27)28)29-24-19-12-23(34-15(2)21-9-6-10-33-21)22(32-4)13-20(19)30-16(3)31-24/h5,7-8,11-15,21H,6,9-10H2,1-4H3,(H,29,30,31)/t14-,15?,21-/m1/s1
InChIKeyNEKXKHBQIMXDDX-JQJUUAONSA-N
MW475.51 g/mol
LogP6.09
Rot. Bonds7

About 7-methoxy-2-methyl-6-[1-[(2R)-oxolan-2-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine

7-methoxy-2-methyl-6-[1-[(2R)-oxolan-2-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine (PubChem CID 170146475) has the molecular formula C25H28F3N3O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is 7-methoxy-2-methyl-6-[1-[(2R)-oxolan-2-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name7-methoxy-2-methyl-6-[1-[(2R)-oxolan-2-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
PubChem CID170146475
Molecular FormulaC25H28F3N3O3
Molecular Weight475.51 g/mol
Exact Mass475.21
IUPAC Name7-methoxy-2-methyl-6-[1-[(2R)-oxolan-2-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1OC(C)[C@H]1CCCO1
InChIInChI=1S/C25H28F3N3O3/c1-14(17-7-5-8-18(11-17)25(26,27)28)29-24-19-12-23(34-15(2)21-9-6-10-33-21)22(32-4)13-20(19)30-16(3)31-24/h5,7-8,11-15,21H,6,9-10H2,1-4H3,(H,29,30,31)/t14-,15?,21-/m1/s1
InChIKeyNEKXKHBQIMXDDX-JQJUUAONSA-N
XLogP6.09
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.51
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-methoxy-2-methyl-6-[1-[(3S)-oxolan-3-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 170146450
2,2-difluoro-2-[2-fluoro-3-[[[7-methoxy-2-methyl-6-[1-(oxolan-2-yl)ethoxy]quinazolin-4-yl]amino]methyl]phenyl]ethanol
CID 170146982
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-[(1R)-1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 171051525
2-methoxy-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylbenzamide
CID 155539472
N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylbenzamide
CID 135177134
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxy-2-methyl-7-(oxetan-3-ylmethoxy)quinazolin-4-amine
CID 170317384
2-[7-methoxy-2-methyl-4-[[(1R)-1-[6-(trifluoromethyl)-2-pyridinyl]ethyl]amino]quinazolin-6-yl]oxycyclopentan-1-ol
CID 167194246
N-[1-(4-bromophenyl)ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 135336419
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-[(1S)-1-[1-(methoxymethyl)cyclopropyl]ethoxy]-2-methylquinazolin-4-amine
CID 167028841
6,7-dimethoxy-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146944

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-methyl-6-[1-[(2R)-oxolan-2-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine?
The IUPAC name of 7-methoxy-2-methyl-6-[1-[(2R)-oxolan-2-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine (CID 170146475) is 7-methoxy-2-methyl-6-[1-[(2R)-oxolan-2-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine.
What is the SMILES notation for 7-methoxy-2-methyl-6-[1-[(2R)-oxolan-2-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine?
The canonical SMILES for 7-methoxy-2-methyl-6-[1-[(2R)-oxolan-2-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine is COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1OC(C)[C@H]1CCCO1.
What is the InChIKey of 7-methoxy-2-methyl-6-[1-[(2R)-oxolan-2-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine?
The InChIKey is NEKXKHBQIMXDDX-JQJUUAONSA-N. The full InChI is InChI=1S/C25H28F3N3O3/c1-14(17-7-5-8-18(11-17)25(26,27)28)29-24-19-12-23(34-15(2)21-9-6-10-33-21)22(32-4)13-20(19)30-16(3)31-24/h5,7-8,11-15,21H,6,9-10H2,1-4H3,(H,29,30,31)/t14-,15?,21-/m1/s1.
What are the key properties of 7-methoxy-2-methyl-6-[1-[(2R)-oxolan-2-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine?
7-methoxy-2-methyl-6-[1-[(2R)-oxolan-2-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine has a molecular weight of 475.51 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-methyl-6-[1-[(2R)-oxolan-2-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 170146475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).