3-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]pentan-3-ylphosphonic acid

C26H32N5O5P — CID 129094660

IUPAC3-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]pentan-3-ylphosphonic acid
SMILESCCNC(=O)Nc1cc(Nc2ccccc2)c(C(=O)Nc2ccc(C(CC)(CC)P(=O)(O)O)cc2)cn1
InChIInChI=1S/C26H32N5O5P/c1-4-26(5-2,37(34,35)36)18-12-14-20(15-13-18)30-24(32)21-17-28-23(31-25(33)27-6-3)16-22(21)29-19-10-8-7-9-11-19/h7-17H,4-6H2,1-3H3,(H,30,32)(H2,34,35,36)(H3,27,28,29,31,33)
InChIKeyVZXYJAAAHYSEGV-UHFFFAOYSA-N
MW525.55 g/mol
LogP5.41
Rot. Bonds10

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

3-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]pentan-3-ylphosphonic acid (PubChem CID 129094660) has the molecular formula C26H32N5O5P and a molecular weight of 525.55 g/mol. Its IUPAC name is 3-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]pentan-3-ylphosphonic acid.

Molecular Properties

Compound Name3-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]pentan-3-ylphosphonic acid
PubChem CID129094660
Molecular FormulaC26H32N5O5P
Molecular Weight525.55 g/mol
Exact Mass525.21
IUPAC Name3-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]pentan-3-ylphosphonic acid
SMILESCCNC(=O)Nc1cc(Nc2ccccc2)c(C(=O)Nc2ccc(C(CC)(CC)P(=O)(O)O)cc2)cn1
InChIInChI=1S/C26H32N5O5P/c1-4-26(5-2,37(34,35)36)18-12-14-20(15-13-18)30-24(32)21-17-28-23(31-25(33)27-6-3)16-22(21)29-19-10-8-7-9-11-19/h7-17H,4-6H2,1-3H3,(H,30,32)(H2,34,35,36)(H3,27,28,29,31,33)
InChIKeyVZXYJAAAHYSEGV-UHFFFAOYSA-N
XLogP5.41
TPSA152.68 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500525.55
LogP ≤ 55.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-anilino-6-(ethylcarbamoylamino)-N-(4-methylphenyl)pyridine-3-carboxamide;4-anilino-6-(ethylcarbamoylamino)-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 158104035
4-anilino-N-(3,5-difluorophenyl)-6-(ethylcarbamoylamino)pyridine-3-carboxamide
CID 71621638
3-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]-2-methylpropanoic acid
CID 129094682
(2R)-1-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]-2-tert-butylpyrrolidine-2-carboxylic acid
CID 129094720
4-anilino-6-(ethylcarbamoylamino)-N-[6-(4-fluorophenoxy)-3-pyridinyl]pyridine-3-carboxamide
CID 71621935
1-[4-anilino-5-(morpholine-4-carbonyl)-2-pyridinyl]-3-ethylurea
CID 71621323
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
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
N-[3-(ethylcarbamoylamino)isoquinolin-6-yl]benzamide
CID 53492353
2-[[4-[[4-(3-chloro-4-fluoroanilino)-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]methyl]butanoic acid
CID 129094705
[[5-[[6-(ethylcarbamoylamino)-4-(pyridin-3-ylamino)pyridine-3-carbonyl]amino]-2-pyridinyl]amino]methyl 1-methylcyclobutane-1-carboxylate
CID 129094652

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]pentan-3-ylphosphonic acid?
The IUPAC name of 3-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]pentan-3-ylphosphonic acid (CID 129094660) is 3-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]pentan-3-ylphosphonic acid.
What is the SMILES notation for 3-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]pentan-3-ylphosphonic acid?
The canonical SMILES for 3-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]pentan-3-ylphosphonic acid is CCNC(=O)Nc1cc(Nc2ccccc2)c(C(=O)Nc2ccc(C(CC)(CC)P(=O)(O)O)cc2)cn1.
What is the InChIKey of 3-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]pentan-3-ylphosphonic acid?
The InChIKey is VZXYJAAAHYSEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N5O5P/c1-4-26(5-2,37(34,35)36)18-12-14-20(15-13-18)30-24(32)21-17-28-23(31-25(33)27-6-3)16-22(21)29-19-10-8-7-9-11-19/h7-17H,4-6H2,1-3H3,(H,30,32)(H2,34,35,36)(H3,27,28,29,31,33).
What are the key properties of 3-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]pentan-3-ylphosphonic acid?
3-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]pentan-3-ylphosphonic acid has a molecular weight of 525.55 g/mol, XLogP of 5.41, 10 rotatable bonds, 6 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]pentan-3-ylphosphonic acid is sourced from PubChem (CID 129094660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).