3-[[1-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]-2-pyridin-2-ylethyl]amino]propanoic acid

C33H32N8O4 — CID 90889730

IUPAC3-[[1-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]-2-pyridin-2-ylethyl]amino]propanoic acid
SMILESCOc1ccccc1NC(=O)Nc1nc(Nc2ccccc2-c2ccccc2)nc(C(Cc2ccccn2)NCCC(=O)O)n1
InChIInChI=1S/C33H32N8O4/c1-45-28-17-8-7-16-26(28)37-33(44)41-32-39-30(27(35-20-18-29(42)43)21-23-13-9-10-19-34-23)38-31(40-32)36-25-15-6-5-14-24(25)22-11-3-2-4-12-22/h2-17,19,27,35H,18,20-21H2,1H3,(H,42,43)(H3,36,37,38,39,40,41,44)
InChIKeyRYNBQNMLLLAQJS-UHFFFAOYSA-N
MW604.67 g/mol
LogP5.68
Rot. Bonds13

About 3-[[1-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]-2-pyridin-2-ylethyl]amino]propanoic acid

3-[[1-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]-2-pyridin-2-ylethyl]amino]propanoic acid (PubChem CID 90889730) has the molecular formula C33H32N8O4 and a molecular weight of 604.67 g/mol. Its IUPAC name is 3-[[1-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]-2-pyridin-2-ylethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[1-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]-2-pyridin-2-ylethyl]amino]propanoic acid
PubChem CID90889730
Molecular FormulaC33H32N8O4
Molecular Weight604.67 g/mol
Exact Mass604.25
IUPAC Name3-[[1-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]-2-pyridin-2-ylethyl]amino]propanoic acid
SMILESCOc1ccccc1NC(=O)Nc1nc(Nc2ccccc2-c2ccccc2)nc(C(Cc2ccccn2)NCCC(=O)O)n1
InChIInChI=1S/C33H32N8O4/c1-45-28-17-8-7-16-26(28)37-33(44)41-32-39-30(27(35-20-18-29(42)43)21-23-13-9-10-19-34-23)38-31(40-32)36-25-15-6-5-14-24(25)22-11-3-2-4-12-22/h2-17,19,27,35H,18,20-21H2,1H3,(H,42,43)(H3,36,37,38,39,40,41,44)
InChIKeyRYNBQNMLLLAQJS-UHFFFAOYSA-N
XLogP5.68
TPSA163.28 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.67
LogP ≤ 55.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 3-[[1-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]-2-pyridin-2-ylethyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid
CID 11251146
3-[acetyl(pyridin-2-ylmethyl)amino]-N-(2-methoxyphenyl)propanamide
CID 113120272
1-[4-(2-chlorophenyl)-2-phenylpyrimidin-5-yl]-3-(2-methoxyphenyl)urea
CID 18981970
1-(2-methoxyphenyl)-3-[1-phenyl-2-(triazol-2-yl)ethyl]urea
CID 121176489
2-[(2-methoxyphenyl)carbamoylamino]butanoic acid
CID 43469980
2-(2-methoxyanilino)-N-(2-phenylphenyl)acetamide
CID 9080600
5-[(2-methoxyphenyl)carbamoylamino]-5-oxopentanoic acid
CID 28931546
1-(2-methoxyphenyl)-3-[2-(2-phenylimidazo[4,5-b]pyridin-3-yl)ethyl]urea
CID 53021888
1-(4-hydroxybutan-2-yl)-3-(2-methoxyphenyl)urea
CID 78998444
1-(2-amino-1-phenylethyl)-3-(2-methoxyphenyl)urea
CID 63767864
2-[ethyl-[2-(2-methoxyanilino)-2-oxoethyl]amino]-N-(2-phenylphenyl)acetamide
CID 4882753
ethyl-[2-(2-methoxyanilino)-2-oxoethyl]-[2-oxo-2-(2-phenylanilino)ethyl]azanium
CID 7594329

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]-2-pyridin-2-ylethyl]amino]propanoic acid?
The IUPAC name of 3-[[1-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]-2-pyridin-2-ylethyl]amino]propanoic acid (CID 90889730) is 3-[[1-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]-2-pyridin-2-ylethyl]amino]propanoic acid.
What is the SMILES notation for 3-[[1-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]-2-pyridin-2-ylethyl]amino]propanoic acid?
The canonical SMILES for 3-[[1-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]-2-pyridin-2-ylethyl]amino]propanoic acid is COc1ccccc1NC(=O)Nc1nc(Nc2ccccc2-c2ccccc2)nc(C(Cc2ccccn2)NCCC(=O)O)n1.
What is the InChIKey of 3-[[1-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]-2-pyridin-2-ylethyl]amino]propanoic acid?
The InChIKey is RYNBQNMLLLAQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N8O4/c1-45-28-17-8-7-16-26(28)37-33(44)41-32-39-30(27(35-20-18-29(42)43)21-23-13-9-10-19-34-23)38-31(40-32)36-25-15-6-5-14-24(25)22-11-3-2-4-12-22/h2-17,19,27,35H,18,20-21H2,1H3,(H,42,43)(H3,36,37,38,39,40,41,44).
What are the key properties of 3-[[1-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]-2-pyridin-2-ylethyl]amino]propanoic acid?
3-[[1-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]-2-pyridin-2-ylethyl]amino]propanoic acid has a molecular weight of 604.67 g/mol, XLogP of 5.68, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]-2-pyridin-2-ylethyl]amino]propanoic acid is sourced from PubChem (CID 90889730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).