3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzamide

C21H22N8O2 — CID 142498433

IUPAC3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzamide
SMILESNC(=O)c1cccc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1
InChIInChI=1S/C21H22N8O2/c22-19(31)14-4-1-5-15(10-14)27-11-18(23-13-27)24-20-17-7-3-9-29(17)26-21(25-20)28-8-2-6-16(28)12-30/h1,3-5,7,9-11,13,16,30H,2,6,8,12H2,(H2,22,31)(H,24,25,26)/t16-/m0/s1
InChIKeyAIJWGDHAUKQMGR-INIZCTEOSA-N
MW418.46 g/mol
LogP1.72
Rot. Bonds6

About 3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzamide

3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzamide (PubChem CID 142498433) has the molecular formula C21H22N8O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is 3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzamide.

Molecular Properties

Compound Name3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzamide
PubChem CID142498433
Molecular FormulaC21H22N8O2
Molecular Weight418.46 g/mol
Exact Mass418.19
IUPAC Name3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzamide
SMILESNC(=O)c1cccc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1
InChIInChI=1S/C21H22N8O2/c22-19(31)14-4-1-5-15(10-14)27-11-18(23-13-27)24-20-17-7-3-9-29(17)26-21(25-20)28-8-2-6-16(28)12-30/h1,3-5,7,9-11,13,16,30H,2,6,8,12H2,(H2,22,31)(H,24,25,26)/t16-/m0/s1
InChIKeyAIJWGDHAUKQMGR-INIZCTEOSA-N
XLogP1.72
TPSA126.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzamide?
The IUPAC name of 3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzamide (CID 142498433) is 3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzamide.
What is the SMILES notation for 3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzamide?
The canonical SMILES for 3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzamide is NC(=O)c1cccc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1.
What is the InChIKey of 3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzamide?
The InChIKey is AIJWGDHAUKQMGR-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N8O2/c22-19(31)14-4-1-5-15(10-14)27-11-18(23-13-27)24-20-17-7-3-9-29(17)26-21(25-20)28-8-2-6-16(28)12-30/h1,3-5,7,9-11,13,16,30H,2,6,8,12H2,(H2,22,31)(H,24,25,26)/t16-/m0/s1.
What are the key properties of 3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzamide?
3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzamide has a molecular weight of 418.46 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzamide is sourced from PubChem (CID 142498433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).