3-[[(1R)-1-[3,6-dimethyl-2-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid

C26H22N4O4S — CID 166146559

IUPAC3-[[(1R)-1-[3,6-dimethyl-2-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
SMILESCc1cc([C@@H](C)Nc2cccnc2C(=O)O)c2oc(-c3ccc4nc(C)sc4n3)c(C)c(=O)c2c1
InChIInChI=1S/C26H22N4O4S/c1-12-10-16(14(3)28-18-6-5-9-27-21(18)26(32)33)24-17(11-12)22(31)13(2)23(34-24)19-7-8-20-25(30-19)35-15(4)29-20/h5-11,14,28H,1-4H3,(H,32,33)/t14-/m1/s1
InChIKeyCHFJXWLIAPVBHF-CQSZACIVSA-N
MW486.55 g/mol
LogP5.66
Rot. Bonds5

About 3-[[(1R)-1-[3,6-dimethyl-2-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid

3-[[(1R)-1-[3,6-dimethyl-2-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 166146559) has the molecular formula C26H22N4O4S and a molecular weight of 486.55 g/mol. Its IUPAC name is 3-[[(1R)-1-[3,6-dimethyl-2-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(1R)-1-[3,6-dimethyl-2-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
PubChem CID166146559
Molecular FormulaC26H22N4O4S
Molecular Weight486.55 g/mol
Exact Mass486.14
IUPAC Name3-[[(1R)-1-[3,6-dimethyl-2-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
SMILESCc1cc([C@@H](C)Nc2cccnc2C(=O)O)c2oc(-c3ccc4nc(C)sc4n3)c(C)c(=O)c2c1
InChIInChI=1S/C26H22N4O4S/c1-12-10-16(14(3)28-18-6-5-9-27-21(18)26(32)33)24-17(11-12)22(31)13(2)23(34-24)19-7-8-20-25(30-19)35-15(4)29-20/h5-11,14,28H,1-4H3,(H,32,33)/t14-/m1/s1
InChIKeyCHFJXWLIAPVBHF-CQSZACIVSA-N
XLogP5.66
TPSA118.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.55
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[(1R)-1-[3,6-dimethyl-2-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid with MolForge

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Related Compounds

N-cyclopentyl-3-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]pyridine-2-carboxamide
CID 169270069
tert-butyl 3-[[(1R)-1-[2-[6-(difluoromethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylate
CID 169270725
[3-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]pyridine-2-carbonyl]sulfamoylcarbamic acid
CID 170339320
3-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-N-(oxetan-3-yl)pyridine-2-carboxamide
CID 169269360
3-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carboxylic acid
CID 174163929
8-[1-[(2-fluoro-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270678
2-[[(1R)-1-[2-[2-(dimethylamino)-1,3-thiazol-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166589518
6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]-N-methoxypyridine-2-carboxamide
CID 169269486
3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 166035084
2-[1-(3,6-dimethyl-4-oxo-2-thieno[3,2-c]pyridin-2-ylchromen-8-yl)ethylamino]benzoic acid
CID 166146622
3-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-methylpyridine-2-carboxylic acid
CID 166111468
8-[(1R)-1-[[2-(difluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169269764

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-[3,6-dimethyl-2-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 3-[[(1R)-1-[3,6-dimethyl-2-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 166146559) is 3-[[(1R)-1-[3,6-dimethyl-2-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[[(1R)-1-[3,6-dimethyl-2-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[[(1R)-1-[3,6-dimethyl-2-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2cccnc2C(=O)O)c2oc(-c3ccc4nc(C)sc4n3)c(C)c(=O)c2c1.
What is the InChIKey of 3-[[(1R)-1-[3,6-dimethyl-2-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?
The InChIKey is CHFJXWLIAPVBHF-CQSZACIVSA-N. The full InChI is InChI=1S/C26H22N4O4S/c1-12-10-16(14(3)28-18-6-5-9-27-21(18)26(32)33)24-17(11-12)22(31)13(2)23(34-24)19-7-8-20-25(30-19)35-15(4)29-20/h5-11,14,28H,1-4H3,(H,32,33)/t14-/m1/s1.
What are the key properties of 3-[[(1R)-1-[3,6-dimethyl-2-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?
3-[[(1R)-1-[3,6-dimethyl-2-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 486.55 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-[3,6-dimethyl-2-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 166146559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).