[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanol

C38H46N6O4 — CID 157021982

About [4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanol

[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanol (PubChem CID 157021982) has the molecular formula C38H46N6O4 and a molecular weight of 650.82 g/mol. Its IUPAC name is [4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanol.

Molecular Properties

• Compound Name: [4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanol
• PubChem CID: 157021982
• Molecular Formula: C38H46N6O4
• Molecular Weight: 650.82 g/mol
• Exact Mass: 650.36
• IUPAC Name: [4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanol
• SMILES: CCCCOc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)c3ccc(CN4CCCCC4)cc3)n2n1
• InChI: InChI=1S/C38H46N6O4/c1-4-5-23-48-38-40-37(43(26-29-11-17-32(46-2)18-12-29)27-30-13-19-33(47-3)20-14-30)36-39-24-34(44(36)41-38)35(45)31-15-9-28(10-16-31)25-42-21-7-6-8-22-42/h9-20,24,35,45H,4-8,21-23,25-27H2,1-3H3
• InChIKey: DVEIXPMNUGWSTI-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 97.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.82
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanol?

The IUPAC name of [4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanol (CID 157021982) is [4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanol.

What is the SMILES notation for [4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanol?

The canonical SMILES for [4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanol is CCCCOc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)c3ccc(CN4CCCCC4)cc3)n2n1.

What is the InChIKey of [4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanol?

The InChIKey is DVEIXPMNUGWSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N6O4/c1-4-5-23-48-38-40-37(43(26-29-11-17-32(46-2)18-12-29)27-30-13-19-33(47-3)20-14-30)36-39-24-34(44(36)41-38)35(45)31-15-9-28(10-16-31)25-42-21-7-6-8-22-42/h9-20,24,35,45H,4-8,21-23,25-27H2,1-3H3.

What are the key properties of [4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanol?

[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanol has a molecular weight of 650.82 g/mol, XLogP of 6.59, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanol is sourced from PubChem (CID 157021982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).