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

C25H23N7O4 — CID 142497985

IUPAC3-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzamide
SMILESCOc1cc(-n2cnc(Nc3nc(-c4cccc(C(N)=O)c4)nn4cccc34)c2)cc(OC)c1OC
InChIInChI=1S/C25H23N7O4/c1-34-19-11-17(12-20(35-2)22(19)36-3)31-13-21(27-14-31)28-25-18-8-5-9-32(18)30-24(29-25)16-7-4-6-15(10-16)23(26)33/h4-14H,1-3H3,(H2,26,33)(H,28,29,30)
InChIKeyFHUZSVQCNQHAGG-UHFFFAOYSA-N
MW485.50 g/mol
LogP3.45
Rot. Bonds8

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

3-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzamide (PubChem CID 142497985) has the molecular formula C25H23N7O4 and a molecular weight of 485.50 g/mol. Its IUPAC name is 3-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzamide.

Molecular Properties

Compound Name3-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzamide
PubChem CID142497985
Molecular FormulaC25H23N7O4
Molecular Weight485.50 g/mol
Exact Mass485.18
IUPAC Name3-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzamide
SMILESCOc1cc(-n2cnc(Nc3nc(-c4cccc(C(N)=O)c4)nn4cccc34)c2)cc(OC)c1OC
InChIInChI=1S/C25H23N7O4/c1-34-19-11-17(12-20(35-2)22(19)36-3)31-13-21(27-14-31)28-25-18-8-5-9-32(18)30-24(29-25)16-7-4-6-15(10-16)23(26)33/h4-14H,1-3H3,(H2,26,33)(H,28,29,30)
InChIKeyFHUZSVQCNQHAGG-UHFFFAOYSA-N
XLogP3.45
TPSA130.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide
CID 142498738
4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 137363237
N-[1-(3,4-dimethoxy-5-methylphenyl)imidazol-4-yl]-2-(4-methylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 163451204
2-chloro-N-[1-(3-methoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane
CID 142498492
4-(3,3-difluoropyrrolidin-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 147070216
(1S,1'S,5R)-3-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]spiro[3-azabicyclo[3.1.0]hexane-2,2'-cyclopropane]-1'-ol
CID 142498801
3-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]benzamide
CID 43056910
2-chloro-N-[1-(3,5-difluorophenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 142497912
(2S)-1-[5-cyano-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 142498129
(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 137363632
(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 142498180
(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 142498252

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzamide?
The IUPAC name of 3-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzamide (CID 142497985) is 3-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzamide.
What is the SMILES notation for 3-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzamide?
The canonical SMILES for 3-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzamide is COc1cc(-n2cnc(Nc3nc(-c4cccc(C(N)=O)c4)nn4cccc34)c2)cc(OC)c1OC.
What is the InChIKey of 3-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzamide?
The InChIKey is FHUZSVQCNQHAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O4/c1-34-19-11-17(12-20(35-2)22(19)36-3)31-13-21(27-14-31)28-25-18-8-5-9-32(18)30-24(29-25)16-7-4-6-15(10-16)23(26)33/h4-14H,1-3H3,(H2,26,33)(H,28,29,30).
What are the key properties of 3-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzamide?
3-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzamide has a molecular weight of 485.50 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzamide is sourced from PubChem (CID 142497985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).