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

C25H24ClN5O3 — CID 169269506

IUPAC3-[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
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2C#N)c2oc(C(/C=N/C3COC3)=C/N)c(C)c(=O)c2c1
InChIInChI=1S/C25H24ClN5O3/c1-13-6-18(15(3)30-20-4-5-22(26)31-21(20)9-28)25-19(7-13)23(32)14(2)24(34-25)16(8-27)10-29-17-11-33-12-17/h4-8,10,15,17,30H,11-12,27H2,1-3H3/b16-8+,29-10+
InChIKeyHNWVKPGSCJBNMT-JDFKKBCTSA-N
MW477.95 g/mol
LogP4.27
Rot. Bonds6

About 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

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 (PubChem CID 169269506) has the molecular formula C25H24ClN5O3 and a molecular weight of 477.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID169269506
Molecular FormulaC25H24ClN5O3
Molecular Weight477.95 g/mol
Exact Mass477.16
IUPAC Name3-[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
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2C#N)c2oc(C(/C=N/C3COC3)=C/N)c(C)c(=O)c2c1
InChIInChI=1S/C25H24ClN5O3/c1-13-6-18(15(3)30-20-4-5-22(26)31-21(20)9-28)25-19(7-13)23(32)14(2)24(34-25)16(8-27)10-29-17-11-33-12-17/h4-8,10,15,17,30H,11-12,27H2,1-3H3/b16-8+,29-10+
InChIKeyHNWVKPGSCJBNMT-JDFKKBCTSA-N
XLogP4.27
TPSA126.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-chloropyridine-2-carboxamide
CID 169269766
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
6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]chromen-8-yl]ethylamino]pyridine-2-carbonitrile
CID 170339351
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
(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-chloro-N-pyridin-3-ylsulfinylpyridine-2-carboxamide
CID 169269628
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
[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
6-chloro-3-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carbonitrile
CID 169270632
6-chloro-3-[1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethylamino]pyridine-2-carbonitrile
CID 169268989
3-[[(1R)-1-[3-(1-amino-3-oxoprop-1-en-2-yl)-6-methyl-4-oxo-2-phenylchromen-8-yl]ethyl]amino]-6-chloropyridine-2-sulfonamide
CID 174153195
3-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]benzonitrile
CID 169269488

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(C)Nc2ccc(Cl)nc2C#N)c2oc(C(/C=N/C3COC3)=C/N)c(C)c(=O)c2c1.
What is the InChIKey of 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?
The InChIKey is HNWVKPGSCJBNMT-JDFKKBCTSA-N. The full InChI is InChI=1S/C25H24ClN5O3/c1-13-6-18(15(3)30-20-4-5-22(26)31-21(20)9-28)25-19(7-13)23(32)14(2)24(34-25)16(8-27)10-29-17-11-33-12-17/h4-8,10,15,17,30H,11-12,27H2,1-3H3/b16-8+,29-10+.
What are the key properties of 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?
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 has a molecular weight of 477.95 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169269506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).