[2-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol

C25H24N6O4 — CID 137362783

IUPAC[2-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(-c4ccccc4CO)nn4cccc34)c2)cc(OC)c1OC
InChIInChI=1S/C25H24N6O4/c1-33-20-11-17(12-21(34-2)23(20)35-3)30-13-22(26-15-30)27-25-19-9-6-10-31(19)29-24(28-25)18-8-5-4-7-16(18)14-32/h4-13,15,32H,14H2,1-3H3,(H,27,28,29)
InChIKeyIPJVMWCFJWINOH-UHFFFAOYSA-N
MW472.51 g/mol
LogP3.84
Rot. Bonds8

About [2-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol

[2-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol (PubChem CID 137362783) has the molecular formula C25H24N6O4 and a molecular weight of 472.51 g/mol. Its IUPAC name is [2-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol.

Molecular Properties

Compound Name[2-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol
PubChem CID137362783
Molecular FormulaC25H24N6O4
Molecular Weight472.51 g/mol
Exact Mass472.19
IUPAC Name[2-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(-c4ccccc4CO)nn4cccc34)c2)cc(OC)c1OC
InChIInChI=1S/C25H24N6O4/c1-33-20-11-17(12-21(34-2)23(20)35-3)30-13-22(26-15-30)27-25-19-9-6-10-31(19)29-24(28-25)18-8-5-4-7-16(18)14-32/h4-13,15,32H,14H2,1-3H3,(H,27,28,29)
InChIKeyIPJVMWCFJWINOH-UHFFFAOYSA-N
XLogP3.84
TPSA107.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol?
The IUPAC name of [2-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol (CID 137362783) is [2-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol.
What is the SMILES notation for [2-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol?
The canonical SMILES for [2-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol is COc1cc(-n2cnc(Nc3nc(-c4ccccc4CO)nn4cccc34)c2)cc(OC)c1OC.
What is the InChIKey of [2-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol?
The InChIKey is IPJVMWCFJWINOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O4/c1-33-20-11-17(12-21(34-2)23(20)35-3)30-13-22(26-15-30)27-25-19-9-6-10-31(19)29-24(28-25)18-8-5-4-7-16(18)14-32/h4-13,15,32H,14H2,1-3H3,(H,27,28,29).
What are the key properties of [2-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol?
[2-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol has a molecular weight of 472.51 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol is sourced from PubChem (CID 137362783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).