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

C34H38N8O4 — CID 66611483

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

2-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methylamino]ethanol (PubChem CID 66611483) has the molecular formula C34H38N8O4 and a molecular weight of 622.73 g/mol. Its IUPAC name is 2-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methylamino]ethanol.

Molecular Properties

• Compound Name: 2-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methylamino]ethanol
• PubChem CID: 66611483
• Molecular Formula: C34H38N8O4
• Molecular Weight: 622.73 g/mol
• Exact Mass: 622.30
• IUPAC Name: 2-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methylamino]ethanol
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(CNCCO)cnc3Nc3ccc(OC)nc3)n2)cc1
• InChI: InChI=1S/C34H38N8O4/c1-23-38-33(30-17-26(18-35-15-16-43)19-37-32(30)40-27-9-14-31(46-4)36-20-27)41-34(39-23)42(21-24-5-10-28(44-2)11-6-24)22-25-7-12-29(45-3)13-8-25/h5-14,17,19-20,35,43H,15-16,18,21-22H2,1-4H3,(H,37,40)
• InChIKey: AHSIDQKQWVGEBQ-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 139.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.73
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methylamino]ethanol?

The IUPAC name of 2-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methylamino]ethanol (CID 66611483) is 2-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methylamino]ethanol.

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

The canonical SMILES for 2-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methylamino]ethanol is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(CNCCO)cnc3Nc3ccc(OC)nc3)n2)cc1.

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

The InChIKey is AHSIDQKQWVGEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N8O4/c1-23-38-33(30-17-26(18-35-15-16-43)19-37-32(30)40-27-9-14-31(46-4)36-20-27)41-34(39-23)42(21-24-5-10-28(44-2)11-6-24)22-25-7-12-29(45-3)13-8-25/h5-14,17,19-20,35,43H,15-16,18,21-22H2,1-4H3,(H,37,40).

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

2-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methylamino]ethanol has a molecular weight of 622.73 g/mol, XLogP of 4.70, 15 rotatable bonds, 3 hydrogen bond donors, and 12 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-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methylamino]ethanol is sourced from PubChem (CID 66611483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).