tris(4-(6-amino-3-pyridinyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium

C42H42N12O9Sm — CID 139213301

IUPACtris(4-(6-amino-3-pyridinyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium
SMILESCCNC(=O)c1cc(-c2ccc(N)nc2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc(N)nc2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc(N)nc2)cc(C(=O)O)n1.[Sm]
InChIInChI=1S/3C14H14N4O3.Sm/c3*1-2-16-13(19)10-5-9(6-11(18-10)14(20)21)8-3-4-12(15)17-7-8;/h3*3-7H,2H2,1H3,(H2,15,17)(H,16,19)(H,20,21);
InChIKeyUYTBVDVIRATCGU-UHFFFAOYSA-N
MW1009.23 g/mol
LogP3.52
Rot. Bonds12

About tris(4-(6-amino-3-pyridinyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium

tris(4-(6-amino-3-pyridinyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium (PubChem CID 139213301) has the molecular formula C42H42N12O9Sm and a molecular weight of 1009.23 g/mol. Its IUPAC name is tris(4-(6-amino-3-pyridinyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium.

Molecular Properties

Compound Nametris(4-(6-amino-3-pyridinyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium
PubChem CID139213301
Molecular FormulaC42H42N12O9Sm
Molecular Weight1009.23 g/mol
Exact Mass1010.24
IUPAC Nametris(4-(6-amino-3-pyridinyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium
SMILESCCNC(=O)c1cc(-c2ccc(N)nc2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc(N)nc2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc(N)nc2)cc(C(=O)O)n1.[Sm]
InChIInChI=1S/3C14H14N4O3.Sm/c3*1-2-16-13(19)10-5-9(6-11(18-10)14(20)21)8-3-4-12(15)17-7-8;/h3*3-7H,2H2,1H3,(H2,15,17)(H,16,19)(H,20,21);
InChIKeyUYTBVDVIRATCGU-UHFFFAOYSA-N
XLogP3.52
TPSA354.60 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.23
LogP ≤ 53.52
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

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Related Compounds

4-[[2-(2-Piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid
CID 66836430
5-[[2-(2-Piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-2-carboxylic acid
CID 67128133
5-(1-((2-(4-Methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl)methylamino)-1-oxopropan-2-yl)picolinic acid
CID 71238348
6-(Cyclohexylamino)-4-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
CID 129024300
6-[2-[6-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]acetyl]-5-methylpyridine-3-carbonitrile;6-[2-[6-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]acetyl]pyridine-3-carbonitrile;bis((4R,5R,6S)-4-(6-amino-3-fluoro-2-pyridinyl)-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine);5-cyano-3-methylpyridine-2-carboxylic acid;5-cyanopyridine-2-carboxylic acid;methane
CID 157667420
3-Tert-butyl-6-(3,5-dimethylpiperidin-1-yl)-2-methylpyridine;5-tert-butyl-2-(3,5-dimethylpiperidin-1-yl)-4-methylpyridine;2-tert-butyl-5-(3,5-dimethylpiperidin-1-yl)pyridine;bis(5-tert-butyl-2-(3,5-dimethylpiperidin-1-yl)pyridine);3-tert-butyl-6-(3,5-dimethylpiperidin-1-yl)pyridine-2-carboxylic acid;1-[4-(5-tert-butyl-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]-3,3-difluorobutan-1-one;1-[4-(5-tert-butyl-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]-2,2-difluoropropan-1-one;1-[4-(5-tert-butyl-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]-2-fluoropropan-1-one
CID 158265440
methane;[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine;N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-pyrazin-2-ylpyridine-2-carboxamide;5-pyrazin-2-ylpyridine-2-carboxylic acid
CID 159323720
6-[2-[6-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]acetyl]-5-methylpyridine-3-carbonitrile;tert-butyl N-[(4R,5R,6S)-4-(6-amino-3-fluoro-2-pyridinyl)-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate;tert-butyl N-[(4R,5R,6S)-4-[6-[2-(5-cyano-3-methyl-2-pyridinyl)-2-oxoethyl]-3-fluoro-2-pyridinyl]-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate;5-cyano-3-methylpyridine-2-carboxylic acid;methane;hydroiodide
CID 161189908
6-[2-[6-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]acetyl]-5-methylpyridine-3-carbonitrile;tert-butyl N-[(4R,5R,6S)-4-(6-amino-3-fluoro-2-pyridinyl)-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate;tert-butyl N-[(4R,5R,6S)-4-[6-[2-(5-cyano-3-methyl-2-pyridinyl)-2-oxoethyl]-3-fluoro-2-pyridinyl]-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate;5-cyano-3-methylpyridine-2-carboxylic acid;hydroiodide
CID 161760902
benzyl N-[6-[[6-[[6-[[6-(pyridin-2-ylcarbamoyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate;dihydrate
CID 139181926
4-(6-Amino-3-pyridinyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid
CID 139213286
Tris(4-(4-acetamidophenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium
CID 139213294

Frequently Asked Questions

What is the IUPAC name of tris(4-(6-amino-3-pyridinyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium?
The IUPAC name of tris(4-(6-amino-3-pyridinyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium (CID 139213301) is tris(4-(6-amino-3-pyridinyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium.
What is the SMILES notation for tris(4-(6-amino-3-pyridinyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium?
The canonical SMILES for tris(4-(6-amino-3-pyridinyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium is CCNC(=O)c1cc(-c2ccc(N)nc2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc(N)nc2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc(N)nc2)cc(C(=O)O)n1.[Sm].
What is the InChIKey of tris(4-(6-amino-3-pyridinyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium?
The InChIKey is UYTBVDVIRATCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/3C14H14N4O3.Sm/c3*1-2-16-13(19)10-5-9(6-11(18-10)14(20)21)8-3-4-12(15)17-7-8;/h3*3-7H,2H2,1H3,(H2,15,17)(H,16,19)(H,20,21);.
What are the key properties of tris(4-(6-amino-3-pyridinyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium?
tris(4-(6-amino-3-pyridinyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium has a molecular weight of 1009.23 g/mol, XLogP of 3.52, 12 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-(6-amino-3-pyridinyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium is sourced from PubChem (CID 139213301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).