[(2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol

C21H21N7O3 — CID 137362604

IUPAC[(2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccc4c(c3)OCO4)cn2)c2cccn2n1
InChIInChI=1S/C21H21N7O3/c29-11-15-3-1-7-27(15)21-24-20(16-4-2-8-28(16)25-21)23-19-10-26(12-22-19)14-5-6-17-18(9-14)31-13-30-17/h2,4-6,8-10,12,15,29H,1,3,7,11,13H2,(H,23,24,25)/t15-/m0/s1
InChIKeyGDABTBHLKHFTBJ-HNNXBMFYSA-N
MW419.45 g/mol
LogP2.35
Rot. Bonds5

About [(2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 137362604) has the molecular formula C21H21N7O3 and a molecular weight of 419.45 g/mol. Its IUPAC name is [(2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)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-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID137362604
Molecular FormulaC21H21N7O3
Molecular Weight419.45 g/mol
Exact Mass419.17
IUPAC Name[(2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccc4c(c3)OCO4)cn2)c2cccn2n1
InChIInChI=1S/C21H21N7O3/c29-11-15-3-1-7-27(15)21-24-20(16-4-2-8-28(16)25-21)23-19-10-26(12-22-19)14-5-6-17-18(9-14)31-13-30-17/h2,4-6,8-10,12,15,29H,1,3,7,11,13H2,(H,23,24,25)/t15-/m0/s1
InChIKeyGDABTBHLKHFTBJ-HNNXBMFYSA-N
XLogP2.35
TPSA101.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)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-(1,3-benzodioxol-5-yl)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-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (CID 137362604) is [(2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)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-(1,3-benzodioxol-5-yl)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-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is OC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccc4c(c3)OCO4)cn2)c2cccn2n1.
What is the InChIKey of [(2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is GDABTBHLKHFTBJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N7O3/c29-11-15-3-1-7-27(15)21-24-20(16-4-2-8-28(16)25-21)23-19-10-26(12-22-19)14-5-6-17-18(9-14)31-13-30-17/h2,4-6,8-10,12,15,29H,1,3,7,11,13H2,(H,23,24,25)/t15-/m0/s1.
What are the key properties of [(2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 419.45 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 137362604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).