3-[1-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid

C22H24ClN5O4 — CID 169270372

IUPAC3-[1-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2oc(/C(N)=C/N(C)N)c(C)c(=O)c2c1
InChIInChI=1S/C22H24ClN5O4/c1-10-7-13(12(3)26-16-5-6-17(23)27-18(16)22(30)31)21-14(8-10)19(29)11(2)20(32-21)15(24)9-28(4)25/h5-9,12,26H,24-25H2,1-4H3,(H,30,31)/b15-9-
InChIKeyYEHSBRUPBCTSIX-DHDCSXOGSA-N
MW457.92 g/mol
LogP3.39
Rot. Bonds6

About 3-[1-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid

3-[1-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid (PubChem CID 169270372) has the molecular formula C22H24ClN5O4 and a molecular weight of 457.92 g/mol. Its IUPAC name is 3-[1-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid
PubChem CID169270372
Molecular FormulaC22H24ClN5O4
Molecular Weight457.92 g/mol
Exact Mass457.15
IUPAC Name3-[1-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2oc(/C(N)=C/N(C)N)c(C)c(=O)c2c1
InChIInChI=1S/C22H24ClN5O4/c1-10-7-13(12(3)26-16-5-6-17(23)27-18(16)22(30)31)21-14(8-10)19(29)11(2)20(32-21)15(24)9-28(4)25/h5-9,12,26H,24-25H2,1-4H3,(H,30,31)/b15-9-
InChIKeyYEHSBRUPBCTSIX-DHDCSXOGSA-N
XLogP3.39
TPSA147.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.92
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[1-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid
CID 156876285
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
6-chloro-3-[1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethylamino]pyridine-2-carboxylic acid
CID 156876534
6-chloro-3-[[(1R)-1-[2-(2-cyanophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 170422404
6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(1H-pyrazol-4-yl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 174167403
6-chloro-3-[1-[2-(1,5-dimethylpyrazol-4-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 174167418
6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]chromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 170339352
6-chloro-3-[[(1R)-1-[2-(4-cyano-1-bicyclo[2.2.2]octanyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864460
6-chloro-3-[[(1R)-1-[2-(4,4-difluorocyclohexen-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864704
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
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-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 166147331

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid?
The IUPAC name of 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) is 3-[1-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid.
What is the SMILES notation for 3-[1-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid?
The canonical SMILES for 3-[1-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid is Cc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2oc(/C(N)=C/N(C)N)c(C)c(=O)c2c1.
What is the InChIKey of 3-[1-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid?
The InChIKey is YEHSBRUPBCTSIX-DHDCSXOGSA-N. The full InChI is InChI=1S/C22H24ClN5O4/c1-10-7-13(12(3)26-16-5-6-17(23)27-18(16)22(30)31)21-14(8-10)19(29)11(2)20(32-21)15(24)9-28(4)25/h5-9,12,26H,24-25H2,1-4H3,(H,30,31)/b15-9-.
What are the key properties of 3-[1-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid?
3-[1-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid has a molecular weight of 457.92 g/mol, XLogP of 3.39, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid is sourced from PubChem (CID 169270372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).