N-[(1R)-1-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine

C24H27F3N4O3 — CID 155520201

IUPACN-[(1R)-1-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3C)c2cc1O[C@H]1CCOC1
InChIInChI=1S/C24H27F3N4O3/c1-12-17(7-15(28)8-19(12)24(25,26)27)13(2)29-23-18-9-22(34-16-5-6-33-11-16)21(32-4)10-20(18)30-14(3)31-23/h7-10,13,16H,5-6,11,28H2,1-4H3,(H,29,30,31)/t13-,16+/m1/s1
InChIKeyIBCJEKPNJZBJNU-CJNGLKHVSA-N
MW476.50 g/mol
LogP5.20
Rot. Bonds6

About N-[(1R)-1-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine

N-[(1R)-1-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine (PubChem CID 155520201) has the molecular formula C24H27F3N4O3 and a molecular weight of 476.50 g/mol. Its IUPAC name is N-[(1R)-1-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
PubChem CID155520201
Molecular FormulaC24H27F3N4O3
Molecular Weight476.50 g/mol
Exact Mass476.20
IUPAC NameN-[(1R)-1-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3C)c2cc1O[C@H]1CCOC1
InChIInChI=1S/C24H27F3N4O3/c1-12-17(7-15(28)8-19(12)24(25,26)27)13(2)29-23-18-9-22(34-16-5-6-33-11-16)21(32-4)10-20(18)30-14(3)31-23/h7-10,13,16H,5-6,11,28H2,1-4H3,(H,29,30,31)/t13-,16+/m1/s1
InChIKeyIBCJEKPNJZBJNU-CJNGLKHVSA-N
XLogP5.20
TPSA91.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-7-methoxy-6-(oxolan-3-yloxy)quinazolin-4-amine
CID 175324522
N-[(1R)-1-[6-amino-4-(trifluoromethyl)-2-pyridinyl]ethyl]-2-methyl-7-methylsulfanyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 170147007
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxy-2-methyl-7-(oxetan-3-ylmethoxy)quinazolin-4-amine
CID 170317384
N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-[[1-[(1S)-1-(dimethylamino)ethyl]cyclopropyl]methoxy]-7-methoxy-2-methylquinazolin-4-amine
CID 167029001
N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-[(1R)-1-[3-[(dimethylamino)methyl]oxetan-3-yl]ethoxy]-7-methoxy-2-methylquinazolin-4-amine
CID 167028989
N-[(1R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-7-methoxy-2-methyl-6-pyrrolidin-3-yloxyquinazolin-4-amine
CID 167194131
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
5-[[[7-methoxy-2-methyl-6-(oxolan-3-yloxy)quinazolin-4-yl]amino]methyl]-4-methyl-1,3-thiazol-2-amine
CID 167227826
N-[(1R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-7-methoxy-6-(2-methoxycyclobutyl)oxy-2-methylquinazolin-4-amine
CID 167194247
2-chloro-7-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(oxolan-3-yloxy)quinazolin-4-amine
CID 166476505
7-methoxy-2-methyl-6-[1-[(3S)-oxolan-3-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 170146450
[4-[1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate
CID 167197373

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine?
The IUPAC name of N-[(1R)-1-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine (CID 155520201) is N-[(1R)-1-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine.
What is the SMILES notation for N-[(1R)-1-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine?
The canonical SMILES for N-[(1R)-1-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine is COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3C)c2cc1O[C@H]1CCOC1.
What is the InChIKey of N-[(1R)-1-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine?
The InChIKey is IBCJEKPNJZBJNU-CJNGLKHVSA-N. The full InChI is InChI=1S/C24H27F3N4O3/c1-12-17(7-15(28)8-19(12)24(25,26)27)13(2)29-23-18-9-22(34-16-5-6-33-11-16)21(32-4)10-20(18)30-14(3)31-23/h7-10,13,16H,5-6,11,28H2,1-4H3,(H,29,30,31)/t13-,16+/m1/s1.
What are the key properties of N-[(1R)-1-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine?
N-[(1R)-1-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine has a molecular weight of 476.50 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine is sourced from PubChem (CID 155520201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).