[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(furan-2-ylmethylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-[4-(pyrrolidin-1-ylmethyl)phenyl]methanol

C38H41N7O4 — CID 157021905

IUPAC[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(furan-2-ylmethylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-[4-(pyrrolidin-1-ylmethyl)phenyl]methanol
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(NCc3ccco3)nn3c(C(O)c4ccc(CN5CCCC5)cc4)cnc23)cc1
InChIInChI=1S/C38H41N7O4/c1-47-31-15-9-28(10-16-31)25-44(26-29-11-17-32(48-2)18-12-29)37-36-39-23-34(45(36)42-38(41-37)40-22-33-6-5-21-49-33)35(46)30-13-7-27(8-14-30)24-43-19-3-4-20-43/h5-18,21,23,35,46H,3-4,19-20,22,24-26H2,1-2H3,(H,40,42)
InChIKeySDWIIOMSUDGIJO-UHFFFAOYSA-N
MW659.79 g/mol
LogP6.23
Rot. Bonds14

About [4-[bis[(4-methoxyphenyl)methyl]amino]-2-(furan-2-ylmethylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-[4-(pyrrolidin-1-ylmethyl)phenyl]methanol

[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(furan-2-ylmethylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-[4-(pyrrolidin-1-ylmethyl)phenyl]methanol (PubChem CID 157021905) has the molecular formula C38H41N7O4 and a molecular weight of 659.79 g/mol. Its IUPAC name is [4-[bis[(4-methoxyphenyl)methyl]amino]-2-(furan-2-ylmethylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-[4-(pyrrolidin-1-ylmethyl)phenyl]methanol.

Molecular Properties

Compound Name[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(furan-2-ylmethylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-[4-(pyrrolidin-1-ylmethyl)phenyl]methanol
PubChem CID157021905
Molecular FormulaC38H41N7O4
Molecular Weight659.79 g/mol
Exact Mass659.32
IUPAC Name[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(furan-2-ylmethylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-[4-(pyrrolidin-1-ylmethyl)phenyl]methanol
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(NCc3ccco3)nn3c(C(O)c4ccc(CN5CCCC5)cc4)cnc23)cc1
InChIInChI=1S/C38H41N7O4/c1-47-31-15-9-28(10-16-31)25-44(26-29-11-17-32(48-2)18-12-29)37-36-39-23-34(45(36)42-38(41-37)40-22-33-6-5-21-49-33)35(46)30-13-7-27(8-14-30)24-43-19-3-4-20-43/h5-18,21,23,35,46H,3-4,19-20,22,24-26H2,1-2H3,(H,40,42)
InChIKeySDWIIOMSUDGIJO-UHFFFAOYSA-N
XLogP6.23
TPSA113.42 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500659.79
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-[bis[(4-methoxyphenyl)methyl]amino]-2-(furan-2-ylmethylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-[4-(pyrrolidin-1-ylmethyl)phenyl]methanol with MolForge

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Related Compounds

N-(4-hydroxyphenethyl)-8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazine-6-carboxamide
CID 11646269
4-(Furan-2-yl)-10-[2-(4-pyrazin-2-ylphenyl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 21363905
4-[3-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-1-hydroxy-1-methyl-prop-2-ynyl]-phenol
CID 11152634
4-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-2-phenyl-but-3-yn-2-ol
CID 11462094
3-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-1-phenyl-prop-2-yn-1-ol
CID 44391324
3-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-N-[2-(4-hydroxy-phenyl)-ethyl]-benzamide
CID 44403146
4-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-N-[2-(4-hydroxy-phenyl)-ethyl]-benzamide
CID 44403149
4-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-N-(3-imidazol-1-yl-propyl)-benzamide
CID 44403150
[3-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-phenyl]-methanol
CID 44403168
2-Furan-2-yl-6-(3-methoxy-phenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-ylamine
CID 44403175
4-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-[4-(2H-imidazol-1-ium-1-yl)phenyl]but-3-yn-2-ol
CID 44391279
[4-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-phenyl]-methanol
CID 11324249

Frequently Asked Questions

What is the IUPAC name of [4-[bis[(4-methoxyphenyl)methyl]amino]-2-(furan-2-ylmethylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-[4-(pyrrolidin-1-ylmethyl)phenyl]methanol?
The IUPAC name of [4-[bis[(4-methoxyphenyl)methyl]amino]-2-(furan-2-ylmethylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-[4-(pyrrolidin-1-ylmethyl)phenyl]methanol (CID 157021905) is [4-[bis[(4-methoxyphenyl)methyl]amino]-2-(furan-2-ylmethylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-[4-(pyrrolidin-1-ylmethyl)phenyl]methanol.
What is the SMILES notation for [4-[bis[(4-methoxyphenyl)methyl]amino]-2-(furan-2-ylmethylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-[4-(pyrrolidin-1-ylmethyl)phenyl]methanol?
The canonical SMILES for [4-[bis[(4-methoxyphenyl)methyl]amino]-2-(furan-2-ylmethylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-[4-(pyrrolidin-1-ylmethyl)phenyl]methanol is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(NCc3ccco3)nn3c(C(O)c4ccc(CN5CCCC5)cc4)cnc23)cc1.
What is the InChIKey of [4-[bis[(4-methoxyphenyl)methyl]amino]-2-(furan-2-ylmethylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-[4-(pyrrolidin-1-ylmethyl)phenyl]methanol?
The InChIKey is SDWIIOMSUDGIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N7O4/c1-47-31-15-9-28(10-16-31)25-44(26-29-11-17-32(48-2)18-12-29)37-36-39-23-34(45(36)42-38(41-37)40-22-33-6-5-21-49-33)35(46)30-13-7-27(8-14-30)24-43-19-3-4-20-43/h5-18,21,23,35,46H,3-4,19-20,22,24-26H2,1-2H3,(H,40,42).
What are the key properties of [4-[bis[(4-methoxyphenyl)methyl]amino]-2-(furan-2-ylmethylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-[4-(pyrrolidin-1-ylmethyl)phenyl]methanol?
[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(furan-2-ylmethylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-[4-(pyrrolidin-1-ylmethyl)phenyl]methanol has a molecular weight of 659.79 g/mol, XLogP of 6.23, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis[(4-methoxyphenyl)methyl]amino]-2-(furan-2-ylmethylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-[4-(pyrrolidin-1-ylmethyl)phenyl]methanol is sourced from PubChem (CID 157021905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).