[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-(fluoromethyl)-6-methoxyquinazolin-7-yl]-morpholin-4-ylmethanone

C24H25F4N5O3 — CID 164550469

IUPAC[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-(fluoromethyl)-6-methoxyquinazolin-7-yl]-morpholin-4-ylmethanone
SMILESCOc1cc2c(NC(C)c3cc(N)cc(C(F)(F)F)c3)nc(CF)nc2cc1C(=O)N1CCOCC1
InChIInChI=1S/C24H25F4N5O3/c1-13(14-7-15(24(26,27)28)9-16(29)8-14)30-22-17-11-20(35-2)18(10-19(17)31-21(12-25)32-22)23(34)33-3-5-36-6-4-33/h7-11,13H,3-6,12,29H2,1-2H3,(H,30,31,32)
InChIKeyUQHXIJRKWQODPO-UHFFFAOYSA-N
MW507.49 g/mol
LogP4.35
Rot. Bonds6

About [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-(fluoromethyl)-6-methoxyquinazolin-7-yl]-morpholin-4-ylmethanone

[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-(fluoromethyl)-6-methoxyquinazolin-7-yl]-morpholin-4-ylmethanone (PubChem CID 164550469) has the molecular formula C24H25F4N5O3 and a molecular weight of 507.49 g/mol. Its IUPAC name is [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-(fluoromethyl)-6-methoxyquinazolin-7-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-(fluoromethyl)-6-methoxyquinazolin-7-yl]-morpholin-4-ylmethanone
PubChem CID164550469
Molecular FormulaC24H25F4N5O3
Molecular Weight507.49 g/mol
Exact Mass507.19
IUPAC Name[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-(fluoromethyl)-6-methoxyquinazolin-7-yl]-morpholin-4-ylmethanone
SMILESCOc1cc2c(NC(C)c3cc(N)cc(C(F)(F)F)c3)nc(CF)nc2cc1C(=O)N1CCOCC1
InChIInChI=1S/C24H25F4N5O3/c1-13(14-7-15(24(26,27)28)9-16(29)8-14)30-22-17-11-20(35-2)18(10-19(17)31-21(12-25)32-22)23(34)33-3-5-36-6-4-33/h7-11,13H,3-6,12,29H2,1-2H3,(H,30,31,32)
InChIKeyUQHXIJRKWQODPO-UHFFFAOYSA-N
XLogP4.35
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.49
LogP ≤ 54.35
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

[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-methoxy-2-methylquinazolin-7-yl]-thiomorpholin-4-ylmethanone
CID 164550500
[4-[[(1R)-1-(3-amino-5-isocyanophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone
CID 170939375
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(cyclopentylamino)-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone
CID 164550390
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methyl-6-(methylamino)quinazolin-7-yl]-(azetidin-1-yl)methanone
CID 164550409
[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
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] piperazine-1-carboxylate
CID 167197387
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-chloro-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 175179977
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxy-2-methyl-7-(oxetan-3-ylmethoxy)quinazolin-4-amine
CID 170317384
[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone
CID 164550519
[4-[[(1R)-1-[3-amino-4-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 167053486
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(4-methylpiperazine-1-carbonyl)pyrano[2,3-d]pyrimidin-7-one
CID 166067089
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-7-methoxy-6-(oxolan-3-yloxy)quinazolin-4-amine
CID 175324522

Frequently Asked Questions

What is the IUPAC name of [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-(fluoromethyl)-6-methoxyquinazolin-7-yl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-(fluoromethyl)-6-methoxyquinazolin-7-yl]-morpholin-4-ylmethanone (CID 164550469) is [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-(fluoromethyl)-6-methoxyquinazolin-7-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-(fluoromethyl)-6-methoxyquinazolin-7-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-(fluoromethyl)-6-methoxyquinazolin-7-yl]-morpholin-4-ylmethanone is COc1cc2c(NC(C)c3cc(N)cc(C(F)(F)F)c3)nc(CF)nc2cc1C(=O)N1CCOCC1.
What is the InChIKey of [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-(fluoromethyl)-6-methoxyquinazolin-7-yl]-morpholin-4-ylmethanone?
The InChIKey is UQHXIJRKWQODPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N5O3/c1-13(14-7-15(24(26,27)28)9-16(29)8-14)30-22-17-11-20(35-2)18(10-19(17)31-21(12-25)32-22)23(34)33-3-5-36-6-4-33/h7-11,13H,3-6,12,29H2,1-2H3,(H,30,31,32).
What are the key properties of [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-(fluoromethyl)-6-methoxyquinazolin-7-yl]-morpholin-4-ylmethanone?
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-(fluoromethyl)-6-methoxyquinazolin-7-yl]-morpholin-4-ylmethanone has a molecular weight of 507.49 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-(fluoromethyl)-6-methoxyquinazolin-7-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 164550469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).