3-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]-2-methylpropanoic acid

C25H27N5O4 — CID 129094682

IUPAC3-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]-2-methylpropanoic acid
SMILESCCNC(=O)Nc1cc(Nc2ccccc2)c(C(=O)Nc2ccc(CC(C)C(=O)O)cc2)cn1
InChIInChI=1S/C25H27N5O4/c1-3-26-25(34)30-22-14-21(28-18-7-5-4-6-8-18)20(15-27-22)23(31)29-19-11-9-17(10-12-19)13-16(2)24(32)33/h4-12,14-16H,3,13H2,1-2H3,(H,29,31)(H,32,33)(H3,26,27,28,30,34)
InChIKeyLRFWHMWCIBVJEL-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.48
Rot. Bonds9

About 3-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]-2-methylpropanoic acid

3-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]-2-methylpropanoic acid (PubChem CID 129094682) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 3-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]-2-methylpropanoic acid
PubChem CID129094682
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name3-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]-2-methylpropanoic acid
SMILESCCNC(=O)Nc1cc(Nc2ccccc2)c(C(=O)Nc2ccc(CC(C)C(=O)O)cc2)cn1
InChIInChI=1S/C25H27N5O4/c1-3-26-25(34)30-22-14-21(28-18-7-5-4-6-8-18)20(15-27-22)23(31)29-19-11-9-17(10-12-19)13-16(2)24(32)33/h4-12,14-16H,3,13H2,1-2H3,(H,29,31)(H,32,33)(H3,26,27,28,30,34)
InChIKeyLRFWHMWCIBVJEL-UHFFFAOYSA-N
XLogP4.48
TPSA132.45 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

4-anilino-N-(3,5-difluorophenyl)-6-(ethylcarbamoylamino)pyridine-3-carboxamide
CID 71621638
4-anilino-6-(ethylcarbamoylamino)-N-(4-methylphenyl)pyridine-3-carboxamide;4-anilino-6-(ethylcarbamoylamino)-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 158104035
3-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]pentan-3-ylphosphonic acid
CID 129094660
2-[[4-[[4-(3-chloro-4-fluoroanilino)-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]methyl]butanoic acid
CID 129094705
4-anilino-6-(ethylcarbamoylamino)-N-[6-(4-fluorophenoxy)-3-pyridinyl]pyridine-3-carboxamide
CID 71621935
(2R)-1-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]-2-tert-butylpyrrolidine-2-carboxylic acid
CID 129094720
4-(3-chloroanilino)-6-(ethylcarbamoylamino)-N-pyridin-3-ylpyridine-3-carboxamide
CID 71622215
N-[4-(3-amino-3-oxopropyl)phenyl]-4-anilino-6-(ethylcarbamoylamino)pyridine-3-carboxamide;4-anilino-N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-6-(ethylcarbamoylamino)pyridine-3-carboxamide;4-anilino-6-(ethylcarbamoylamino)-N-[4-[3-(methylamino)-3-oxopropyl]phenyl]pyridine-3-carboxamide;4-anilino-6-(ethylcarbamoylamino)-N-methyl-N-phenylpyridine-3-carboxamide
CID 157332393
1-[4-anilino-5-(morpholine-4-carbonyl)-2-pyridinyl]-3-ethylurea
CID 71621323
4-anilino-6-(ethylcarbamoylamino)-N-(1-methyl-2-oxo-4-pyridinyl)pyridine-3-carboxamide;4-anilino-6-(ethylcarbamoylamino)pyridine-3-carboxamide;4-anilino-6-(ethylcarbamoylamino)pyridine-3-carboxylic acid;4-bromo-1-methylpyridin-2-one
CID 157325414
[[5-[[6-(ethylcarbamoylamino)-4-(pyridin-3-ylamino)pyridine-3-carbonyl]amino]-2-pyridinyl]amino]methyl 1-methylcyclobutane-1-carboxylate
CID 129094652
N-[3-(ethylcarbamoylamino)isoquinolin-6-yl]benzamide
CID 53492353

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]-2-methylpropanoic acid (CID 129094682) is 3-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]-2-methylpropanoic acid is CCNC(=O)Nc1cc(Nc2ccccc2)c(C(=O)Nc2ccc(CC(C)C(=O)O)cc2)cn1.
What is the InChIKey of 3-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]-2-methylpropanoic acid?
The InChIKey is LRFWHMWCIBVJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-3-26-25(34)30-22-14-21(28-18-7-5-4-6-8-18)20(15-27-22)23(31)29-19-11-9-17(10-12-19)13-16(2)24(32)33/h4-12,14-16H,3,13H2,1-2H3,(H,29,31)(H,32,33)(H3,26,27,28,30,34).
What are the key properties of 3-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]-2-methylpropanoic acid?
3-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]-2-methylpropanoic acid has a molecular weight of 461.52 g/mol, XLogP of 4.48, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 129094682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).