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

C33H32FN7O4 — CID 87068210

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

2-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]acetaldehyde (PubChem CID 87068210) has the molecular formula C33H32FN7O4 and a molecular weight of 609.66 g/mol. Its IUPAC name is 2-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]acetaldehyde
• PubChem CID: 87068210
• Molecular Formula: C33H32FN7O4
• Molecular Weight: 609.66 g/mol
• Exact Mass: 609.25
• IUPAC Name: 2-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]acetaldehyde
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(CC=O)cnc3Nc3cnc(OC)c(F)c3)n2)cc1
• InChI: InChI=1S/C33H32FN7O4/c1-21-37-31(28-15-24(13-14-42)17-35-30(28)39-25-16-29(34)32(45-4)36-18-25)40-33(38-21)41(19-22-5-9-26(43-2)10-6-22)20-23-7-11-27(44-3)12-8-23/h5-12,14-18H,13,19-20H2,1-4H3,(H,35,39)
• InChIKey: AHHAWWMYUPDUHU-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 124.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	609.66
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]acetaldehyde?

The IUPAC name of 2-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]acetaldehyde (CID 87068210) is 2-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]acetaldehyde.

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

The canonical SMILES for 2-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]acetaldehyde is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(CC=O)cnc3Nc3cnc(OC)c(F)c3)n2)cc1.

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

The InChIKey is AHHAWWMYUPDUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN7O4/c1-21-37-31(28-15-24(13-14-42)17-35-30(28)39-25-16-29(34)32(45-4)36-18-25)40-33(38-21)41(19-22-5-9-26(43-2)10-6-22)20-23-7-11-27(44-3)12-8-23/h5-12,14-18H,13,19-20H2,1-4H3,(H,35,39).

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

2-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]acetaldehyde has a molecular weight of 609.66 g/mol, XLogP of 5.49, 13 rotatable bonds, 1 hydrogen bond donors, and 11 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-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]acetaldehyde is sourced from PubChem (CID 87068210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).