[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methyl-6-(methylamino)quinazolin-7-yl]-(azetidin-1-yl)methanone

C23H25F3N6O — CID 164550409

IUPAC[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methyl-6-(methylamino)quinazolin-7-yl]-(azetidin-1-yl)methanone
SMILESCNc1cc2c(NC(C)c3cc(N)cc(C(F)(F)F)c3)nc(C)nc2cc1C(=O)N1CCC1
InChIInChI=1S/C23H25F3N6O/c1-12(14-7-15(23(24,25)26)9-16(27)8-14)29-21-17-10-19(28-3)18(22(33)32-5-4-6-32)11-20(17)30-13(2)31-21/h7-12,28H,4-6,27H2,1-3H3,(H,29,30,31)
InChIKeyRTPFWCFCHHFPFI-UHFFFAOYSA-N
MW458.49 g/mol
LogP4.60
Rot. Bonds5

About [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methyl-6-(methylamino)quinazolin-7-yl]-(azetidin-1-yl)methanone

[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methyl-6-(methylamino)quinazolin-7-yl]-(azetidin-1-yl)methanone (PubChem CID 164550409) has the molecular formula C23H25F3N6O and a molecular weight of 458.49 g/mol. Its IUPAC name is [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methyl-6-(methylamino)quinazolin-7-yl]-(azetidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methyl-6-(methylamino)quinazolin-7-yl]-(azetidin-1-yl)methanone
PubChem CID164550409
Molecular FormulaC23H25F3N6O
Molecular Weight458.49 g/mol
Exact Mass458.20
IUPAC Name[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methyl-6-(methylamino)quinazolin-7-yl]-(azetidin-1-yl)methanone
SMILESCNc1cc2c(NC(C)c3cc(N)cc(C(F)(F)F)c3)nc(C)nc2cc1C(=O)N1CCC1
InChIInChI=1S/C23H25F3N6O/c1-12(14-7-15(23(24,25)26)9-16(27)8-14)29-21-17-10-19(28-3)18(22(33)32-5-4-6-32)11-20(17)30-13(2)31-21/h7-12,28H,4-6,27H2,1-3H3,(H,29,30,31)
InChIKeyRTPFWCFCHHFPFI-UHFFFAOYSA-N
XLogP4.60
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[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]-6-methoxy-2-methylquinazolin-7-yl]-thiomorpholin-4-ylmethanone
CID 164550500
[4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(methylamino)quinazolin-7-yl]-morpholin-4-ylmethanone
CID 164550475
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
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] piperazine-1-carboxylate
CID 167197387
(7S,10S)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,7,10-trimethyl-7,8,9,10-tetrahydro-[1,4]dioxocino[2,3-g]quinazolin-4-amine
CID 167153895
1-[(7S)-16-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-5-yl]ethanone
CID 171346356
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-(fluoromethyl)-6-methoxyquinazolin-7-yl]-morpholin-4-ylmethanone
CID 164550469
[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
1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl-[4-[1-[5-amino-3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-(methylamino)quinazolin-7-yl]methanone
CID 170317405
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-prop-1-en-2-yl-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-4-amine
CID 172777093
4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperazine-1-carboxylic acid
CID 174211152

Frequently Asked Questions

What is the IUPAC name of [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methyl-6-(methylamino)quinazolin-7-yl]-(azetidin-1-yl)methanone?
The IUPAC name of [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methyl-6-(methylamino)quinazolin-7-yl]-(azetidin-1-yl)methanone (CID 164550409) is [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methyl-6-(methylamino)quinazolin-7-yl]-(azetidin-1-yl)methanone.
What is the SMILES notation for [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methyl-6-(methylamino)quinazolin-7-yl]-(azetidin-1-yl)methanone?
The canonical SMILES for [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methyl-6-(methylamino)quinazolin-7-yl]-(azetidin-1-yl)methanone is CNc1cc2c(NC(C)c3cc(N)cc(C(F)(F)F)c3)nc(C)nc2cc1C(=O)N1CCC1.
What is the InChIKey of [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methyl-6-(methylamino)quinazolin-7-yl]-(azetidin-1-yl)methanone?
The InChIKey is RTPFWCFCHHFPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O/c1-12(14-7-15(23(24,25)26)9-16(27)8-14)29-21-17-10-19(28-3)18(22(33)32-5-4-6-32)11-20(17)30-13(2)31-21/h7-12,28H,4-6,27H2,1-3H3,(H,29,30,31).
What are the key properties of [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methyl-6-(methylamino)quinazolin-7-yl]-(azetidin-1-yl)methanone?
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methyl-6-(methylamino)quinazolin-7-yl]-(azetidin-1-yl)methanone has a molecular weight of 458.49 g/mol, XLogP of 4.60, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methyl-6-(methylamino)quinazolin-7-yl]-(azetidin-1-yl)methanone is sourced from PubChem (CID 164550409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).