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

C33H30FN7O4 — CID 11284930

IUPAC3-[(3-fluorophenyl)methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid
SMILESCOc1ccccc1NC(=O)Nc1nc(Nc2ccccc2-c2ccccc2)nc(N(CCC(=O)O)Cc2cccc(F)c2)n1
InChIInChI=1S/C33H30FN7O4/c1-45-28-17-8-7-16-27(28)36-33(44)40-31-37-30(35-26-15-6-5-14-25(26)23-11-3-2-4-12-23)38-32(39-31)41(19-18-29(42)43)21-22-10-9-13-24(34)20-22/h2-17,20H,18-19,21H2,1H3,(H,42,43)(H3,35,36,37,38,39,40,44)
InChIKeyMPFKUDSFGQBEBI-UHFFFAOYSA-N
MW607.65 g/mol
LogP6.56
Rot. Bonds12

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

3-[(3-fluorophenyl)methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid (PubChem CID 11284930) has the molecular formula C33H30FN7O4 and a molecular weight of 607.65 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid
PubChem CID11284930
Molecular FormulaC33H30FN7O4
Molecular Weight607.65 g/mol
Exact Mass607.23
IUPAC Name3-[(3-fluorophenyl)methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid
SMILESCOc1ccccc1NC(=O)Nc1nc(Nc2ccccc2-c2ccccc2)nc(N(CCC(=O)O)Cc2cccc(F)c2)n1
InChIInChI=1S/C33H30FN7O4/c1-45-28-17-8-7-16-27(28)36-33(44)40-31-37-30(35-26-15-6-5-14-25(26)23-11-3-2-4-12-23)38-32(39-31)41(19-18-29(42)43)21-22-10-9-13-24(34)20-22/h2-17,20H,18-19,21H2,1H3,(H,42,43)(H3,35,36,37,38,39,40,44)
InChIKeyMPFKUDSFGQBEBI-UHFFFAOYSA-N
XLogP6.56
TPSA141.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.65
LogP ≤ 56.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid?
The IUPAC name of 3-[(3-fluorophenyl)methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid (CID 11284930) is 3-[(3-fluorophenyl)methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[(3-fluorophenyl)methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid is COc1ccccc1NC(=O)Nc1nc(Nc2ccccc2-c2ccccc2)nc(N(CCC(=O)O)Cc2cccc(F)c2)n1.
What is the InChIKey of 3-[(3-fluorophenyl)methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid?
The InChIKey is MPFKUDSFGQBEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN7O4/c1-45-28-17-8-7-16-27(28)36-33(44)40-31-37-30(35-26-15-6-5-14-25(26)23-11-3-2-4-12-23)38-32(39-31)41(19-18-29(42)43)21-22-10-9-13-24(34)20-22/h2-17,20H,18-19,21H2,1H3,(H,42,43)(H3,35,36,37,38,39,40,44).
What are the key properties of 3-[(3-fluorophenyl)methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid?
3-[(3-fluorophenyl)methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid has a molecular weight of 607.65 g/mol, XLogP of 6.56, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid is sourced from PubChem (CID 11284930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).