3-[4-[2-[[(4-methoxy-2-pyridinyl)amino]methyl]-1H-imidazol-5-yl]phenyl]-2-(2,4,6-trimethylanilino)propanoic acid

C28H31N5O3 — CID 69009460

IUPAC3-[4-[2-[[(4-methoxy-2-pyridinyl)amino]methyl]-1H-imidazol-5-yl]phenyl]-2-(2,4,6-trimethylanilino)propanoic acid
SMILESCOc1ccnc(NCc2ncc(-c3ccc(CC(Nc4c(C)cc(C)cc4C)C(=O)O)cc3)[nH]2)c1
InChIInChI=1S/C28H31N5O3/c1-17-11-18(2)27(19(3)12-17)33-23(28(34)35)13-20-5-7-21(8-6-20)24-15-30-26(32-24)16-31-25-14-22(36-4)9-10-29-25/h5-12,14-15,23,33H,13,16H2,1-4H3,(H,29,31)(H,30,32)(H,34,35)
InChIKeyPDYSKQKTMYQIRX-UHFFFAOYSA-N
MW485.59 g/mol
LogP5.13
Rot. Bonds10

About 3-[4-[2-[[(4-methoxy-2-pyridinyl)amino]methyl]-1H-imidazol-5-yl]phenyl]-2-(2,4,6-trimethylanilino)propanoic acid

3-[4-[2-[[(4-methoxy-2-pyridinyl)amino]methyl]-1H-imidazol-5-yl]phenyl]-2-(2,4,6-trimethylanilino)propanoic acid (PubChem CID 69009460) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 3-[4-[2-[[(4-methoxy-2-pyridinyl)amino]methyl]-1H-imidazol-5-yl]phenyl]-2-(2,4,6-trimethylanilino)propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[[(4-methoxy-2-pyridinyl)amino]methyl]-1H-imidazol-5-yl]phenyl]-2-(2,4,6-trimethylanilino)propanoic acid
PubChem CID69009460
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name3-[4-[2-[[(4-methoxy-2-pyridinyl)amino]methyl]-1H-imidazol-5-yl]phenyl]-2-(2,4,6-trimethylanilino)propanoic acid
SMILESCOc1ccnc(NCc2ncc(-c3ccc(CC(Nc4c(C)cc(C)cc4C)C(=O)O)cc3)[nH]2)c1
InChIInChI=1S/C28H31N5O3/c1-17-11-18(2)27(19(3)12-17)33-23(28(34)35)13-20-5-7-21(8-6-20)24-15-30-26(32-24)16-31-25-14-22(36-4)9-10-29-25/h5-12,14-15,23,33H,13,16H2,1-4H3,(H,29,31)(H,30,32)(H,34,35)
InChIKeyPDYSKQKTMYQIRX-UHFFFAOYSA-N
XLogP5.13
TPSA112.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[(4-methoxy-2-pyridinyl)amino]methyl]-1H-imidazol-5-yl]phenyl]-2-(2,4,6-trimethylanilino)propanoic acid?
The IUPAC name of 3-[4-[2-[[(4-methoxy-2-pyridinyl)amino]methyl]-1H-imidazol-5-yl]phenyl]-2-(2,4,6-trimethylanilino)propanoic acid (CID 69009460) is 3-[4-[2-[[(4-methoxy-2-pyridinyl)amino]methyl]-1H-imidazol-5-yl]phenyl]-2-(2,4,6-trimethylanilino)propanoic acid.
What is the SMILES notation for 3-[4-[2-[[(4-methoxy-2-pyridinyl)amino]methyl]-1H-imidazol-5-yl]phenyl]-2-(2,4,6-trimethylanilino)propanoic acid?
The canonical SMILES for 3-[4-[2-[[(4-methoxy-2-pyridinyl)amino]methyl]-1H-imidazol-5-yl]phenyl]-2-(2,4,6-trimethylanilino)propanoic acid is COc1ccnc(NCc2ncc(-c3ccc(CC(Nc4c(C)cc(C)cc4C)C(=O)O)cc3)[nH]2)c1.
What is the InChIKey of 3-[4-[2-[[(4-methoxy-2-pyridinyl)amino]methyl]-1H-imidazol-5-yl]phenyl]-2-(2,4,6-trimethylanilino)propanoic acid?
The InChIKey is PDYSKQKTMYQIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-17-11-18(2)27(19(3)12-17)33-23(28(34)35)13-20-5-7-21(8-6-20)24-15-30-26(32-24)16-31-25-14-22(36-4)9-10-29-25/h5-12,14-15,23,33H,13,16H2,1-4H3,(H,29,31)(H,30,32)(H,34,35).
What are the key properties of 3-[4-[2-[[(4-methoxy-2-pyridinyl)amino]methyl]-1H-imidazol-5-yl]phenyl]-2-(2,4,6-trimethylanilino)propanoic acid?
3-[4-[2-[[(4-methoxy-2-pyridinyl)amino]methyl]-1H-imidazol-5-yl]phenyl]-2-(2,4,6-trimethylanilino)propanoic acid has a molecular weight of 485.59 g/mol, XLogP of 5.13, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[(4-methoxy-2-pyridinyl)amino]methyl]-1H-imidazol-5-yl]phenyl]-2-(2,4,6-trimethylanilino)propanoic acid is sourced from PubChem (CID 69009460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).