3-[1-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxamide

C23H24ClN5O3 — CID 169269766

IUPAC3-[1-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxamide
SMILESC/N=C/C(=C\N)c1oc2c(C(C)Nc3ccc(Cl)nc3C(N)=O)cc(C)cc2c(=O)c1C
InChIInChI=1S/C23H24ClN5O3/c1-11-7-15(13(3)28-17-5-6-18(24)29-19(17)23(26)31)22-16(8-11)20(30)12(2)21(32-22)14(9-25)10-27-4/h5-10,13,28H,25H2,1-4H3,(H2,26,31)/b14-9+,27-10+
InChIKeyYJBFTAQSFGSMRX-GEBBHNTESA-N
MW453.93 g/mol
LogP3.73
Rot. Bonds6

About 3-[1-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxamide

3-[1-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxamide (PubChem CID 169269766) has the molecular formula C23H24ClN5O3 and a molecular weight of 453.93 g/mol. Its IUPAC name is 3-[1-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxamide.

Molecular Properties

Compound Name3-[1-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxamide
PubChem CID169269766
Molecular FormulaC23H24ClN5O3
Molecular Weight453.93 g/mol
Exact Mass453.16
IUPAC Name3-[1-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxamide
SMILESC/N=C/C(=C\N)c1oc2c(C(C)Nc3ccc(Cl)nc3C(N)=O)cc(C)cc2c(=O)c1C
InChIInChI=1S/C23H24ClN5O3/c1-11-7-15(13(3)28-17-5-6-18(24)29-19(17)23(26)31)22-16(8-11)20(30)12(2)21(32-22)14(9-25)10-27-4/h5-10,13,28H,25H2,1-4H3,(H2,26,31)/b14-9+,27-10+
InChIKeyYJBFTAQSFGSMRX-GEBBHNTESA-N
XLogP3.73
TPSA136.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N-pyridin-3-ylsulfinylpyridine-2-carboxamide
CID 169269628
3-[1-[2-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N'-hydroxypyridine-2-carboximidamide
CID 169270491
tert-butyl 3-[1-[2-[(E)-3-amino-1-methyliminobut-2-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate
CID 169269803
[2-[[(E)-3-amino-2-[8-[1-[[6-chloro-2-(N-formyloxy-N'-methylcarbamimidoyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]prop-2-enylidene]amino]-3-hydroxypropyl]-tert-butylazanide;tungsten
CID 169268827
3-[1-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid
CID 169270372
2-[(E)-1-amino-3-methyliminobut-1-en-2-yl]-8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethylchromen-4-one
CID 169268693
3-[1-[2-[(E)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carbonitrile
CID 169269506
(Z)-3-amino-2-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-N-methylprop-2-enimidoyl fluoride
CID 169269065
6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]pyridine-2-carboxamide
CID 169269389
3-[3-[1-[2-[(E)-1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 169269703
(Z)-2-[8-[1-[[6-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-3-(methylamino)prop-2-enimidoyl fluoride
CID 169268938
6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid
CID 156876285

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxamide?
The IUPAC name of 3-[1-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxamide (CID 169269766) is 3-[1-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxamide.
What is the SMILES notation for 3-[1-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxamide?
The canonical SMILES for 3-[1-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxamide is C/N=C/C(=C\N)c1oc2c(C(C)Nc3ccc(Cl)nc3C(N)=O)cc(C)cc2c(=O)c1C.
What is the InChIKey of 3-[1-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxamide?
The InChIKey is YJBFTAQSFGSMRX-GEBBHNTESA-N. The full InChI is InChI=1S/C23H24ClN5O3/c1-11-7-15(13(3)28-17-5-6-18(24)29-19(17)23(26)31)22-16(8-11)20(30)12(2)21(32-22)14(9-25)10-27-4/h5-10,13,28H,25H2,1-4H3,(H2,26,31)/b14-9+,27-10+.
What are the key properties of 3-[1-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxamide?
3-[1-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxamide has a molecular weight of 453.93 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxamide is sourced from PubChem (CID 169269766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).