N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-7-methoxy-6-(oxolan-3-yloxy)quinazolin-4-amine

C25H27F3N4O3 — CID 175324522

IUPACN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-7-methoxy-6-(oxolan-3-yloxy)quinazolin-4-amine
SMILESCOc1cc2nc(C3CC3)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1OC1CCOC1
InChIInChI=1S/C25H27F3N4O3/c1-13(15-7-16(25(26,27)28)9-17(29)8-15)30-24-19-10-22(35-18-5-6-34-12-18)21(33-2)11-20(19)31-23(32-24)14-3-4-14/h7-11,13-14,18H,3-6,12,29H2,1-2H3,(H,30,31,32)/t13-,18?/m1/s1
InChIKeyCMODVVXXGXSZOX-YJJYDOSJSA-N
MW488.51 g/mol
LogP5.46
Rot. Bonds7

About N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-7-methoxy-6-(oxolan-3-yloxy)quinazolin-4-amine

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-7-methoxy-6-(oxolan-3-yloxy)quinazolin-4-amine (PubChem CID 175324522) has the molecular formula C25H27F3N4O3 and a molecular weight of 488.51 g/mol. Its IUPAC name is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-7-methoxy-6-(oxolan-3-yloxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-7-methoxy-6-(oxolan-3-yloxy)quinazolin-4-amine
PubChem CID175324522
Molecular FormulaC25H27F3N4O3
Molecular Weight488.51 g/mol
Exact Mass488.20
IUPAC NameN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-7-methoxy-6-(oxolan-3-yloxy)quinazolin-4-amine
SMILESCOc1cc2nc(C3CC3)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1OC1CCOC1
InChIInChI=1S/C25H27F3N4O3/c1-13(15-7-16(25(26,27)28)9-17(29)8-15)30-24-19-10-22(35-18-5-6-34-12-18)21(33-2)11-20(19)31-23(32-24)14-3-4-14/h7-11,13-14,18H,3-6,12,29H2,1-2H3,(H,30,31,32)/t13-,18?/m1/s1
InChIKeyCMODVVXXGXSZOX-YJJYDOSJSA-N
XLogP5.46
TPSA91.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.51
LogP ≤ 55.46
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

2-cyclopropyl-7-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 166065008
2-chloro-7-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(oxolan-3-yloxy)quinazolin-4-amine
CID 166476505
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
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(oxolan-3-yloxy)-8,9-dihydrofuro[2,3-h]quinazolin-4-amine
CID 166889955
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
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxy-2-methyl-7-(oxetan-3-ylmethoxy)quinazolin-4-amine
CID 170317384
2-[[7-methoxy-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-6-[(3S)-oxolan-3-yl]oxyquinazolin-2-yl]amino]ethanol
CID 166476367
2-cyclopropyl-N-[1-(4-fluorophenyl)ethyl]-6,7-dimethoxyquinazolin-4-amine
CID 169132977
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-6-deuterioquinazolin-4-amine
CID 175836509
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-[(1-methoxycyclopropyl)methoxy]-2-methylquinazolin-4-amine
CID 164873130
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] 2-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 167197384
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-[(1S)-1-[1-(methoxymethyl)cyclopropyl]ethoxy]-2-methylquinazolin-4-amine
CID 167028841

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-7-methoxy-6-(oxolan-3-yloxy)quinazolin-4-amine?
The IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-7-methoxy-6-(oxolan-3-yloxy)quinazolin-4-amine (CID 175324522) is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-7-methoxy-6-(oxolan-3-yloxy)quinazolin-4-amine.
What is the SMILES notation for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-7-methoxy-6-(oxolan-3-yloxy)quinazolin-4-amine?
The canonical SMILES for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-7-methoxy-6-(oxolan-3-yloxy)quinazolin-4-amine is COc1cc2nc(C3CC3)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1OC1CCOC1.
What is the InChIKey of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-7-methoxy-6-(oxolan-3-yloxy)quinazolin-4-amine?
The InChIKey is CMODVVXXGXSZOX-YJJYDOSJSA-N. The full InChI is InChI=1S/C25H27F3N4O3/c1-13(15-7-16(25(26,27)28)9-17(29)8-15)30-24-19-10-22(35-18-5-6-34-12-18)21(33-2)11-20(19)31-23(32-24)14-3-4-14/h7-11,13-14,18H,3-6,12,29H2,1-2H3,(H,30,31,32)/t13-,18?/m1/s1.
What are the key properties of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-7-methoxy-6-(oxolan-3-yloxy)quinazolin-4-amine?
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-7-methoxy-6-(oxolan-3-yloxy)quinazolin-4-amine has a molecular weight of 488.51 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-7-methoxy-6-(oxolan-3-yloxy)quinazolin-4-amine is sourced from PubChem (CID 175324522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).