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

C21H23N7O2 — CID 137363260

IUPAC[(2S)-1-[4-[[1-[3-(hydroxymethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESOCc1cccc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1
InChIInChI=1S/C21H23N7O2/c29-12-15-4-1-5-16(10-15)26-11-19(22-14-26)23-20-18-7-3-9-28(18)25-21(24-20)27-8-2-6-17(27)13-30/h1,3-5,7,9-11,14,17,29-30H,2,6,8,12-13H2,(H,23,24,25)/t17-/m0/s1
InChIKeyXLYZWGNTLJGLMK-KRWDZBQOSA-N
MW405.46 g/mol
LogP2.11
Rot. Bonds6

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

[(2S)-1-[4-[[1-[3-(hydroxymethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 137363260) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is [(2S)-1-[4-[[1-[3-(hydroxymethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[4-[[1-[3-(hydroxymethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID137363260
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name[(2S)-1-[4-[[1-[3-(hydroxymethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESOCc1cccc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1
InChIInChI=1S/C21H23N7O2/c29-12-15-4-1-5-16(10-15)26-11-19(22-14-26)23-20-18-7-3-9-28(18)25-21(24-20)27-8-2-6-17(27)13-30/h1,3-5,7,9-11,14,17,29-30H,2,6,8,12-13H2,(H,23,24,25)/t17-/m0/s1
InChIKeyXLYZWGNTLJGLMK-KRWDZBQOSA-N
XLogP2.11
TPSA103.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[[1-[3-(hydroxymethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[4-[[1-[3-(hydroxymethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (CID 137363260) is [(2S)-1-[4-[[1-[3-(hydroxymethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[4-[[1-[3-(hydroxymethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[4-[[1-[3-(hydroxymethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is OCc1cccc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1.
What is the InChIKey of [(2S)-1-[4-[[1-[3-(hydroxymethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is XLYZWGNTLJGLMK-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23N7O2/c29-12-15-4-1-5-16(10-15)26-11-19(22-14-26)23-20-18-7-3-9-28(18)25-21(24-20)27-8-2-6-17(27)13-30/h1,3-5,7,9-11,14,17,29-30H,2,6,8,12-13H2,(H,23,24,25)/t17-/m0/s1.
What are the key properties of [(2S)-1-[4-[[1-[3-(hydroxymethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[4-[[1-[3-(hydroxymethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 405.46 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[[1-[3-(hydroxymethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 137363260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).