2-[4-amino-3-(methyliminomethyl)phenyl]-8-[1-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethylchromen-4-one

C27H24ClF3N4O2 — CID 169268917

IUPAC2-[4-amino-3-(methyliminomethyl)phenyl]-8-[1-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethylchromen-4-one
SMILESC/N=C/c1cc(-c2oc3c(C(C)Nc4ccc(Cl)nc4C(F)(F)F)cc(C)cc3c(=O)c2C)ccc1N
InChIInChI=1S/C27H24ClF3N4O2/c1-13-9-18(15(3)34-21-7-8-22(28)35-26(21)27(29,30)31)25-19(10-13)23(36)14(2)24(37-25)16-5-6-20(32)17(11-16)12-33-4/h5-12,15,34H,32H2,1-4H3/b33-12+
InChIKeyWYLQPZTVAWOAHA-RVDKCFQWSA-N
MW528.96 g/mol
LogP6.95
Rot. Bonds5

About 2-[4-amino-3-(methyliminomethyl)phenyl]-8-[1-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethylchromen-4-one

2-[4-amino-3-(methyliminomethyl)phenyl]-8-[1-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethylchromen-4-one (PubChem CID 169268917) has the molecular formula C27H24ClF3N4O2 and a molecular weight of 528.96 g/mol. Its IUPAC name is 2-[4-amino-3-(methyliminomethyl)phenyl]-8-[1-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethylchromen-4-one.

Molecular Properties

Compound Name2-[4-amino-3-(methyliminomethyl)phenyl]-8-[1-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethylchromen-4-one
PubChem CID169268917
Molecular FormulaC27H24ClF3N4O2
Molecular Weight528.96 g/mol
Exact Mass528.15
IUPAC Name2-[4-amino-3-(methyliminomethyl)phenyl]-8-[1-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethylchromen-4-one
SMILESC/N=C/c1cc(-c2oc3c(C(C)Nc4ccc(Cl)nc4C(F)(F)F)cc(C)cc3c(=O)c2C)ccc1N
InChIInChI=1S/C27H24ClF3N4O2/c1-13-9-18(15(3)34-21-7-8-22(28)35-26(21)27(29,30)31)25-19(10-13)23(36)14(2)24(37-25)16-5-6-20(32)17(11-16)12-33-4/h5-12,15,34H,32H2,1-4H3/b33-12+
InChIKeyWYLQPZTVAWOAHA-RVDKCFQWSA-N
XLogP6.95
TPSA93.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.96
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(1R)-1-[2-[4-amino-3-(methyliminomethyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-fluorobenzoic acid
CID 166146992
tert-butyl 3-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate
CID 166147067
8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(3-fluorophenyl)-3,6-dimethylchromen-4-one
CID 169269929
5-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-1H-pyridin-2-one
CID 169269679
tert-butyl 2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxo-3-(trifluoromethyl)chromen-8-yl]ethylamino]benzoate
CID 166147066
8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
CID 169270702
8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(1H-indol-6-yl)-3,6-dimethylchromen-4-one
CID 169269351
[[C-[6-chloro-3-[1-[2-[3-methanimidoyl-4-(methylamino)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-N-methylcarbonimidoyl]amino] formate
CID 169270054
3,6-dimethyl-2-(2-methylindazol-5-yl)-8-[1-[[2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]chromen-4-one
CID 170671094
3-[3-[[(1R)-1-[2-[5-amino-6-(methyliminomethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-chloro-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 169269443
3-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]benzonitrile
CID 169269488
8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(3-ethynylphenyl)-3,6-dimethylchromen-4-one
CID 174170919

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-(methyliminomethyl)phenyl]-8-[1-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethylchromen-4-one?
The IUPAC name of 2-[4-amino-3-(methyliminomethyl)phenyl]-8-[1-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethylchromen-4-one (CID 169268917) is 2-[4-amino-3-(methyliminomethyl)phenyl]-8-[1-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethylchromen-4-one.
What is the SMILES notation for 2-[4-amino-3-(methyliminomethyl)phenyl]-8-[1-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethylchromen-4-one?
The canonical SMILES for 2-[4-amino-3-(methyliminomethyl)phenyl]-8-[1-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethylchromen-4-one is C/N=C/c1cc(-c2oc3c(C(C)Nc4ccc(Cl)nc4C(F)(F)F)cc(C)cc3c(=O)c2C)ccc1N.
What is the InChIKey of 2-[4-amino-3-(methyliminomethyl)phenyl]-8-[1-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethylchromen-4-one?
The InChIKey is WYLQPZTVAWOAHA-RVDKCFQWSA-N. The full InChI is InChI=1S/C27H24ClF3N4O2/c1-13-9-18(15(3)34-21-7-8-22(28)35-26(21)27(29,30)31)25-19(10-13)23(36)14(2)24(37-25)16-5-6-20(32)17(11-16)12-33-4/h5-12,15,34H,32H2,1-4H3/b33-12+.
What are the key properties of 2-[4-amino-3-(methyliminomethyl)phenyl]-8-[1-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethylchromen-4-one?
2-[4-amino-3-(methyliminomethyl)phenyl]-8-[1-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethylchromen-4-one has a molecular weight of 528.96 g/mol, XLogP of 6.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3-(methyliminomethyl)phenyl]-8-[1-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethylchromen-4-one is sourced from PubChem (CID 169268917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).