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

C22H23N7O2 — CID 137363496

IUPAC1-[3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1
InChIInChI=1S/C22H23N7O2/c1-15(31)16-5-2-6-17(11-16)27-12-20(23-14-27)24-21-19-8-4-10-29(19)26-22(25-21)28-9-3-7-18(28)13-30/h2,4-6,8,10-12,14,18,30H,3,7,9,13H2,1H3,(H,24,25,26)/t18-/m0/s1
InChIKeyDMKDMSOAMZKNHW-SFHVURJKSA-N
MW417.47 g/mol
LogP2.82
Rot. Bonds6

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

1-[3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]ethanone (PubChem CID 137363496) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 1-[3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]ethanone
PubChem CID137363496
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name1-[3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1
InChIInChI=1S/C22H23N7O2/c1-15(31)16-5-2-6-17(11-16)27-12-20(23-14-27)24-21-19-8-4-10-29(19)26-22(25-21)28-9-3-7-18(28)13-30/h2,4-6,8,10-12,14,18,30H,3,7,9,13H2,1H3,(H,24,25,26)/t18-/m0/s1
InChIKeyDMKDMSOAMZKNHW-SFHVURJKSA-N
XLogP2.82
TPSA100.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]ethanone (CID 137363496) is 1-[3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]ethanone is CC(=O)c1cccc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1.
What is the InChIKey of 1-[3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]ethanone?
The InChIKey is DMKDMSOAMZKNHW-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-15(31)16-5-2-6-17(11-16)27-12-20(23-14-27)24-21-19-8-4-10-29(19)26-22(25-21)28-9-3-7-18(28)13-30/h2,4-6,8,10-12,14,18,30H,3,7,9,13H2,1H3,(H,24,25,26)/t18-/m0/s1.
What are the key properties of 1-[3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]ethanone?
1-[3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]ethanone has a molecular weight of 417.47 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]ethanone is sourced from PubChem (CID 137363496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).