4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxy-2,6,8-trimethylpyrrolo[3,2-g]quinazolin-7-one

C23H24F3N5O2 — CID 156537241

IUPAC4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxy-2,6,8-trimethylpyrrolo[3,2-g]quinazolin-7-one
SMILESCOC1(C)C(=O)N(C)c2cc3nc(C)nc(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)c3cc21
InChIInChI=1S/C23H24F3N5O2/c1-11(13-6-14(23(24,25)26)8-15(27)7-13)28-20-16-9-17-19(10-18(16)29-12(2)30-20)31(4)21(32)22(17,3)33-5/h6-11H,27H2,1-5H3,(H,28,29,30)/t11-,22?/m1/s1
InChIKeyQTKNHSIHEFSWRX-FAYKFVSFSA-N
MW459.47 g/mol
LogP4.55
Rot. Bonds4

About 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxy-2,6,8-trimethylpyrrolo[3,2-g]quinazolin-7-one

4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxy-2,6,8-trimethylpyrrolo[3,2-g]quinazolin-7-one (PubChem CID 156537241) has the molecular formula C23H24F3N5O2 and a molecular weight of 459.47 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxy-2,6,8-trimethylpyrrolo[3,2-g]quinazolin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxy-2,6,8-trimethylpyrrolo[3,2-g]quinazolin-7-one
PubChem CID156537241
Molecular FormulaC23H24F3N5O2
Molecular Weight459.47 g/mol
Exact Mass459.19
IUPAC Name4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxy-2,6,8-trimethylpyrrolo[3,2-g]quinazolin-7-one
SMILESCOC1(C)C(=O)N(C)c2cc3nc(C)nc(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)c3cc21
InChIInChI=1S/C23H24F3N5O2/c1-11(13-6-14(23(24,25)26)8-15(27)7-13)28-20-16-9-17-19(10-18(16)29-12(2)30-20)31(4)21(32)22(17,3)33-5/h6-11H,27H2,1-5H3,(H,28,29,30)/t11-,22?/m1/s1
InChIKeyQTKNHSIHEFSWRX-FAYKFVSFSA-N
XLogP4.55
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]-2,6,8,8-tetramethyl-7H-pyrimido[5,4-g][1,4]benzoxazin-4-amine
CID 156537225
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-[(1-methoxycyclopropyl)methoxy]-2-methylquinazolin-4-amine
CID 164873130
(8R)-4-[[(1R)-1-[3-[(2R)-1,1-difluoro-2,3-dihydroxy-2-methylpropyl]-2-fluorophenyl]ethyl]amino]-8-methoxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one
CID 175813141
(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
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 167197512
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-methoxy-2-methylquinazolin-7-yl]-thiomorpholin-4-ylmethanone
CID 164550500
N-[2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxyethyl]-N,2-dimethylpropanamide
CID 170145981
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] piperazine-1-carboxylate
CID 167197387
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1-imino-1-oxothian-4-yl)-7-methoxy-2-methylquinazolin-4-amine
CID 170316397
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-[(1S)-1-[1-(methoxymethyl)cyclopropyl]ethoxy]-2-methylquinazolin-4-amine
CID 167028841
[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-[[(1R)-1-[3-[(2R)-3-(dimethylamino)-1,1-difluoro-2-hydroxy-2-methylpropyl]-2-fluorophenyl]ethyl]amino]-8-methoxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one
CID 175843694

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxy-2,6,8-trimethylpyrrolo[3,2-g]quinazolin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxy-2,6,8-trimethylpyrrolo[3,2-g]quinazolin-7-one (CID 156537241) is 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxy-2,6,8-trimethylpyrrolo[3,2-g]quinazolin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxy-2,6,8-trimethylpyrrolo[3,2-g]quinazolin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxy-2,6,8-trimethylpyrrolo[3,2-g]quinazolin-7-one is COC1(C)C(=O)N(C)c2cc3nc(C)nc(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)c3cc21.
What is the InChIKey of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxy-2,6,8-trimethylpyrrolo[3,2-g]quinazolin-7-one?
The InChIKey is QTKNHSIHEFSWRX-FAYKFVSFSA-N. The full InChI is InChI=1S/C23H24F3N5O2/c1-11(13-6-14(23(24,25)26)8-15(27)7-13)28-20-16-9-17-19(10-18(16)29-12(2)30-20)31(4)21(32)22(17,3)33-5/h6-11H,27H2,1-5H3,(H,28,29,30)/t11-,22?/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxy-2,6,8-trimethylpyrrolo[3,2-g]quinazolin-7-one?
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxy-2,6,8-trimethylpyrrolo[3,2-g]quinazolin-7-one has a molecular weight of 459.47 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxy-2,6,8-trimethylpyrrolo[3,2-g]quinazolin-7-one is sourced from PubChem (CID 156537241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).