2-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-fluoro-3-pyridinyl]acetic acid

C27H26FN5O4 — CID 68515012

About 2-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-fluoro-3-pyridinyl]acetic acid

2-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-fluoro-3-pyridinyl]acetic acid (PubChem CID 68515012) has the molecular formula C27H26FN5O4 and a molecular weight of 503.53 g/mol. Its IUPAC name is 2-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-fluoro-3-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-fluoro-3-pyridinyl]acetic acid
• PubChem CID: 68515012
• Molecular Formula: C27H26FN5O4
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.20
• IUPAC Name: 2-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-fluoro-3-pyridinyl]acetic acid
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(CC(=O)O)cnc3F)n2)cc1
• InChI: InChI=1S/C27H26FN5O4/c1-17-30-26(23-12-20(13-24(34)35)14-29-25(23)28)32-27(31-17)33(15-18-4-8-21(36-2)9-5-18)16-19-6-10-22(37-3)11-7-19/h4-12,14H,13,15-16H2,1-3H3,(H,34,35)
• InChIKey: CIEPIGBUALILFB-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 110.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-fluoro-3-pyridinyl]acetic acid?

The IUPAC name of 2-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-fluoro-3-pyridinyl]acetic acid (CID 68515012) is 2-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-fluoro-3-pyridinyl]acetic acid.

What is the SMILES notation for 2-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-fluoro-3-pyridinyl]acetic acid?

The canonical SMILES for 2-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-fluoro-3-pyridinyl]acetic acid is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(CC(=O)O)cnc3F)n2)cc1.

What is the InChIKey of 2-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-fluoro-3-pyridinyl]acetic acid?

The InChIKey is CIEPIGBUALILFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O4/c1-17-30-26(23-12-20(13-24(34)35)14-29-25(23)28)32-27(31-17)33(15-18-4-8-21(36-2)9-5-18)16-19-6-10-22(37-3)11-7-19/h4-12,14H,13,15-16H2,1-3H3,(H,34,35).

What are the key properties of 2-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-fluoro-3-pyridinyl]acetic acid?

2-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-fluoro-3-pyridinyl]acetic acid has a molecular weight of 503.53 g/mol, XLogP of 4.23, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-fluoro-3-pyridinyl]acetic acid is sourced from PubChem (CID 68515012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).