[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-[6-[3-(dimethylamino)-2,2-dimethylpropoxy]-3-pyridinyl]methanol

C38H49N7O5 — CID 157021865

About [4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-[6-[3-(dimethylamino)-2,2-dimethylpropoxy]-3-pyridinyl]methanol

[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-[6-[3-(dimethylamino)-2,2-dimethylpropoxy]-3-pyridinyl]methanol (PubChem CID 157021865) has the molecular formula C38H49N7O5 and a molecular weight of 683.85 g/mol. Its IUPAC name is [4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-[6-[3-(dimethylamino)-2,2-dimethylpropoxy]-3-pyridinyl]methanol.

Molecular Properties

• Compound Name: [4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-[6-[3-(dimethylamino)-2,2-dimethylpropoxy]-3-pyridinyl]methanol
• PubChem CID: 157021865
• Molecular Formula: C38H49N7O5
• Molecular Weight: 683.85 g/mol
• Exact Mass: 683.38
• IUPAC Name: [4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-[6-[3-(dimethylamino)-2,2-dimethylpropoxy]-3-pyridinyl]methanol
• SMILES: CCCCOc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)c3ccc(OCC(C)(C)CN(C)C)nc3)n2n1
• InChI: InChI=1S/C38H49N7O5/c1-8-9-20-49-37-41-36(44(23-27-10-15-30(47-6)16-11-27)24-28-12-17-31(48-7)18-13-28)35-40-22-32(45(35)42-37)34(46)29-14-19-33(39-21-29)50-26-38(2,3)25-43(4)5/h10-19,21-22,34,46H,8-9,20,23-26H2,1-7H3
• InChIKey: BMBNGUHQIIRSNZ-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 119.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	683.85
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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]-[6-[3-(dimethylamino)-2,2-dimethylpropoxy]-3-pyridinyl]methanol?

The IUPAC name of [4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-[6-[3-(dimethylamino)-2,2-dimethylpropoxy]-3-pyridinyl]methanol (CID 157021865) is [4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-[6-[3-(dimethylamino)-2,2-dimethylpropoxy]-3-pyridinyl]methanol.

What is the SMILES notation for [4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-[6-[3-(dimethylamino)-2,2-dimethylpropoxy]-3-pyridinyl]methanol?

The canonical SMILES for [4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-[6-[3-(dimethylamino)-2,2-dimethylpropoxy]-3-pyridinyl]methanol is CCCCOc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)c3ccc(OCC(C)(C)CN(C)C)nc3)n2n1.

What is the InChIKey of [4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-[6-[3-(dimethylamino)-2,2-dimethylpropoxy]-3-pyridinyl]methanol?

The InChIKey is BMBNGUHQIIRSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N7O5/c1-8-9-20-49-37-41-36(44(23-27-10-15-30(47-6)16-11-27)24-28-12-17-31(48-7)18-13-28)35-40-22-32(45(35)42-37)34(46)29-14-19-33(39-21-29)50-26-38(2,3)25-43(4)5/h10-19,21-22,34,46H,8-9,20,23-26H2,1-7H3.

What are the key properties of [4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-[6-[3-(dimethylamino)-2,2-dimethylpropoxy]-3-pyridinyl]methanol?

[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-[6-[3-(dimethylamino)-2,2-dimethylpropoxy]-3-pyridinyl]methanol has a molecular weight of 683.85 g/mol, XLogP of 5.97, 18 rotatable bonds, 1 hydrogen bond donors, and 12 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]-[6-[3-(dimethylamino)-2,2-dimethylpropoxy]-3-pyridinyl]methanol is sourced from PubChem (CID 157021865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).