2-(3-amino-4-methanimidoylphenyl)-8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-6-methylchromen-4-one

C25H23ClN4O2 — CID 169270717

IUPAC2-(3-amino-4-methanimidoylphenyl)-8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-6-methylchromen-4-one
SMILES[H]/N=C/c1ccc(-c2cc(=O)c3cc(C)cc([C@@H](C)Nc4ccc(Cl)nc4C)c3o2)cc1N
InChIInChI=1S/C25H23ClN4O2/c1-13-8-18(14(2)29-21-6-7-24(26)30-15(21)3)25-19(9-13)22(31)11-23(32-25)16-4-5-17(12-27)20(28)10-16/h4-12,14,27,29H,28H2,1-3H3/b27-12+/t14-/m1/s1
InChIKeyPTPPWSXYKLBUMZ-FTQFDPMJSA-N
MW446.94 g/mol
LogP5.88
Rot. Bonds5

About 2-(3-amino-4-methanimidoylphenyl)-8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-6-methylchromen-4-one

2-(3-amino-4-methanimidoylphenyl)-8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-6-methylchromen-4-one (PubChem CID 169270717) has the molecular formula C25H23ClN4O2 and a molecular weight of 446.94 g/mol. Its IUPAC name is 2-(3-amino-4-methanimidoylphenyl)-8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-6-methylchromen-4-one.

Molecular Properties

Compound Name2-(3-amino-4-methanimidoylphenyl)-8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-6-methylchromen-4-one
PubChem CID169270717
Molecular FormulaC25H23ClN4O2
Molecular Weight446.94 g/mol
Exact Mass446.15
IUPAC Name2-(3-amino-4-methanimidoylphenyl)-8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-6-methylchromen-4-one
SMILES[H]/N=C/c1ccc(-c2cc(=O)c3cc(C)cc([C@@H](C)Nc4ccc(Cl)nc4C)c3o2)cc1N
InChIInChI=1S/C25H23ClN4O2/c1-13-8-18(14(2)29-21-6-7-24(26)30-15(21)3)25-19(9-13)22(31)11-23(32-25)16-4-5-17(12-27)20(28)10-16/h4-12,14,27,29H,28H2,1-3H3/b27-12+/t14-/m1/s1
InChIKeyPTPPWSXYKLBUMZ-FTQFDPMJSA-N
XLogP5.88
TPSA105.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.94
LogP ≤ 55.88
H-Bond Donors ≤ 53
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

tert-butyl 3-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate
CID 166147067
6-chloro-3-[[(1R)-1-[6-methyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-sulfonamide
CID 170417983
methyl 2-[1-[2-(3,4-dimethanimidoylphenyl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate;molecular hydrogen
CID 166147047
6-chloro-3-[[(1R)-1-(6-methyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]pyridine-2-carboxylic acid
CID 166111289
6-chloro-3-[1-[2-(3-fluoro-4-methylphenyl)-6-methyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 174163918
8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)-3,6-dimethylchromen-4-one;methanamine
CID 169270501
5-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-1H-pyridin-2-one
CID 169269679
[[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
6-chloro-3-[[(1R)-1-[6-methyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-sulfonamide
CID 170417935
2-fluoro-6-[1-[2-[3-methanimidoyl-4-(methylamino)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;2,2,2-trifluoroethanol
CID 166146750
2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166146838
6-chloro-3-[1-[6-methyl-2-(2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 166147261

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-methanimidoylphenyl)-8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-6-methylchromen-4-one?
The IUPAC name of 2-(3-amino-4-methanimidoylphenyl)-8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-6-methylchromen-4-one (CID 169270717) is 2-(3-amino-4-methanimidoylphenyl)-8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-6-methylchromen-4-one.
What is the SMILES notation for 2-(3-amino-4-methanimidoylphenyl)-8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-6-methylchromen-4-one?
The canonical SMILES for 2-(3-amino-4-methanimidoylphenyl)-8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-6-methylchromen-4-one is [H]/N=C/c1ccc(-c2cc(=O)c3cc(C)cc([C@@H](C)Nc4ccc(Cl)nc4C)c3o2)cc1N.
What is the InChIKey of 2-(3-amino-4-methanimidoylphenyl)-8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-6-methylchromen-4-one?
The InChIKey is PTPPWSXYKLBUMZ-FTQFDPMJSA-N. The full InChI is InChI=1S/C25H23ClN4O2/c1-13-8-18(14(2)29-21-6-7-24(26)30-15(21)3)25-19(9-13)22(31)11-23(32-25)16-4-5-17(12-27)20(28)10-16/h4-12,14,27,29H,28H2,1-3H3/b27-12+/t14-/m1/s1.
What are the key properties of 2-(3-amino-4-methanimidoylphenyl)-8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-6-methylchromen-4-one?
2-(3-amino-4-methanimidoylphenyl)-8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-6-methylchromen-4-one has a molecular weight of 446.94 g/mol, XLogP of 5.88, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-methanimidoylphenyl)-8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-6-methylchromen-4-one is sourced from PubChem (CID 169270717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).