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

C24H27ClN4O2 — CID 169268693

IUPAC2-[(E)-1-amino-3-methyliminobut-1-en-2-yl]-8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethylchromen-4-one
SMILESC/N=C(C)/C(=C\N)c1oc2c(C(C)Nc3ccc(Cl)nc3C)cc(C)cc2c(=O)c1C
InChIInChI=1S/C24H27ClN4O2/c1-12-9-17(15(4)28-20-7-8-21(25)29-16(20)5)24-18(10-12)22(30)13(2)23(31-24)19(11-26)14(3)27-6/h7-11,15,28H,26H2,1-6H3/b19-11+,27-14+
InChIKeyNBGSNCJWEZWORX-NPKVNLSPSA-N
MW438.96 g/mol
LogP5.33
Rot. Bonds5

About 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

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 (PubChem CID 169268693) has the molecular formula C24H27ClN4O2 and a molecular weight of 438.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(E)-1-amino-3-methyliminobut-1-en-2-yl]-8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethylchromen-4-one
PubChem CID169268693
Molecular FormulaC24H27ClN4O2
Molecular Weight438.96 g/mol
Exact Mass438.18
IUPAC Name2-[(E)-1-amino-3-methyliminobut-1-en-2-yl]-8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethylchromen-4-one
SMILESC/N=C(C)/C(=C\N)c1oc2c(C(C)Nc3ccc(Cl)nc3C)cc(C)cc2c(=O)c1C
InChIInChI=1S/C24H27ClN4O2/c1-12-9-17(15(4)28-20-7-8-21(25)29-16(20)5)24-18(10-12)22(30)13(2)23(31-24)19(11-26)14(3)27-6/h7-11,15,28H,26H2,1-6H3/b19-11+,27-14+
InChIKeyNBGSNCJWEZWORX-NPKVNLSPSA-N
XLogP5.33
TPSA93.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.96
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(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
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
8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-ethylsulfanyl-3,6-dimethylchromen-4-one
CID 170339360
(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
5-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-1H-pyridin-2-one
CID 169269679
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
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-(3-fluorophenyl)-3,6-dimethylchromen-4-one
CID 169269929
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
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
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-[(E)-1-amino-3-methyliminobut-1-en-2-yl]-8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethylchromen-4-one?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/N=C(C)/C(=C\N)c1oc2c(C(C)Nc3ccc(Cl)nc3C)cc(C)cc2c(=O)c1C.
What is the InChIKey of 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?
The InChIKey is NBGSNCJWEZWORX-NPKVNLSPSA-N. The full InChI is InChI=1S/C24H27ClN4O2/c1-12-9-17(15(4)28-20-7-8-21(25)29-16(20)5)24-18(10-12)22(30)13(2)23(31-24)19(11-26)14(3)27-6/h7-11,15,28H,26H2,1-6H3/b19-11+,27-14+.
What are the key properties of 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?
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 has a molecular weight of 438.96 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169268693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).