8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(3-fluorophenyl)-3,6-dimethylchromen-4-one

C25H22ClFN2O2 — CID 169269929

IUPAC8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(3-fluorophenyl)-3,6-dimethylchromen-4-one
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2C)c2oc(-c3cccc(F)c3)c(C)c(=O)c2c1
InChIInChI=1S/C25H22ClFN2O2/c1-13-10-19(15(3)28-21-8-9-22(26)29-16(21)4)25-20(11-13)23(30)14(2)24(31-25)17-6-5-7-18(27)12-17/h5-12,15,28H,1-4H3
InChIKeyHHBCSPOVNGQLES-UHFFFAOYSA-N
MW436.91 g/mol
LogP6.75
Rot. Bonds4

About 8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(3-fluorophenyl)-3,6-dimethylchromen-4-one

8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(3-fluorophenyl)-3,6-dimethylchromen-4-one (PubChem CID 169269929) has the molecular formula C25H22ClFN2O2 and a molecular weight of 436.91 g/mol. Its IUPAC name is 8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(3-fluorophenyl)-3,6-dimethylchromen-4-one.

Molecular Properties

Compound Name8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(3-fluorophenyl)-3,6-dimethylchromen-4-one
PubChem CID169269929
Molecular FormulaC25H22ClFN2O2
Molecular Weight436.91 g/mol
Exact Mass436.14
IUPAC Name8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(3-fluorophenyl)-3,6-dimethylchromen-4-one
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2C)c2oc(-c3cccc(F)c3)c(C)c(=O)c2c1
InChIInChI=1S/C25H22ClFN2O2/c1-13-10-19(15(3)28-21-8-9-22(26)29-16(21)4)25-20(11-13)23(30)14(2)24(31-25)17-6-5-7-18(27)12-17/h5-12,15,28H,1-4H3
InChIKeyHHBCSPOVNGQLES-UHFFFAOYSA-N
XLogP6.75
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.91
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
CID 169270702
8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(3-ethynylphenyl)-3,6-dimethylchromen-4-one
CID 174170919
3-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]benzonitrile
CID 169269488
5-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-1H-pyridin-2-one
CID 169269679
8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(1H-indol-6-yl)-3,6-dimethylchromen-4-one
CID 169269351
5-[8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]pyridine-3-carbonitrile
CID 169269487
2-[[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylbenzamide
CID 169270094
6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-N-hydroxypyridine-2-carboxamide
CID 169269774
8-[(1R)-1-[(2-chloro-6-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174170947
8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-(1-methylpyrazolo[5,4-b]pyridin-6-yl)chromen-4-one
CID 169270082
6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]pyridine-2-carboxamide
CID 169269389
8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-ethylsulfanyl-3,6-dimethylchromen-4-one
CID 170339360

Frequently Asked Questions

What is the IUPAC name of 8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(3-fluorophenyl)-3,6-dimethylchromen-4-one?
The IUPAC name of 8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(3-fluorophenyl)-3,6-dimethylchromen-4-one (CID 169269929) is 8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(3-fluorophenyl)-3,6-dimethylchromen-4-one.
What is the SMILES notation for 8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(3-fluorophenyl)-3,6-dimethylchromen-4-one?
The canonical SMILES for 8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(3-fluorophenyl)-3,6-dimethylchromen-4-one is Cc1cc(C(C)Nc2ccc(Cl)nc2C)c2oc(-c3cccc(F)c3)c(C)c(=O)c2c1.
What is the InChIKey of 8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(3-fluorophenyl)-3,6-dimethylchromen-4-one?
The InChIKey is HHBCSPOVNGQLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN2O2/c1-13-10-19(15(3)28-21-8-9-22(26)29-16(21)4)25-20(11-13)23(30)14(2)24(31-25)17-6-5-7-18(27)12-17/h5-12,15,28H,1-4H3.
What are the key properties of 8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(3-fluorophenyl)-3,6-dimethylchromen-4-one?
8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(3-fluorophenyl)-3,6-dimethylchromen-4-one has a molecular weight of 436.91 g/mol, XLogP of 6.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(3-fluorophenyl)-3,6-dimethylchromen-4-one is sourced from PubChem (CID 169269929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).