[(2S)-1-[4-[(1-quinolin-5-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol

C23H22N8O — CID 142498317

IUPAC[(2S)-1-[4-[(1-quinolin-5-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(Nc2cn(-c3cccc4ncccc34)cn2)c2cccn2n1
InChIInChI=1S/C23H22N8O/c32-14-16-5-3-11-30(16)23-27-22(20-9-4-12-31(20)28-23)26-21-13-29(15-25-21)19-8-1-7-18-17(19)6-2-10-24-18/h1-2,4,6-10,12-13,15-16,32H,3,5,11,14H2,(H,26,27,28)/t16-/m0/s1
InChIKeyDMOJLZNPKAXJHL-INIZCTEOSA-N
MW426.48 g/mol
LogP3.17
Rot. Bonds5

About [(2S)-1-[4-[(1-quinolin-5-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[4-[(1-quinolin-5-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 142498317) has the molecular formula C23H22N8O and a molecular weight of 426.48 g/mol. Its IUPAC name is [(2S)-1-[4-[(1-quinolin-5-ylimidazol-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-quinolin-5-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID142498317
Molecular FormulaC23H22N8O
Molecular Weight426.48 g/mol
Exact Mass426.19
IUPAC Name[(2S)-1-[4-[(1-quinolin-5-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(Nc2cn(-c3cccc4ncccc34)cn2)c2cccn2n1
InChIInChI=1S/C23H22N8O/c32-14-16-5-3-11-30(16)23-27-22(20-9-4-12-31(20)28-23)26-21-13-29(15-25-21)19-8-1-7-18-17(19)6-2-10-24-18/h1-2,4,6-10,12-13,15-16,32H,3,5,11,14H2,(H,26,27,28)/t16-/m0/s1
InChIKeyDMOJLZNPKAXJHL-INIZCTEOSA-N
XLogP3.17
TPSA96.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(2S)-1-[4-[(1-quinolin-5-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol with MolForge

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Related Compounds

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CID 59341978
CID 59341978
CID 134694986
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CID 141456400
CID 141456400
CID 122179432
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CID 137636295
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CID 137640271
CID 137640271
CID 9954156
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CID 10117051
CID 10117051

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[(1-quinolin-5-ylimidazol-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-quinolin-5-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (CID 142498317) is [(2S)-1-[4-[(1-quinolin-5-ylimidazol-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-quinolin-5-ylimidazol-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-quinolin-5-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is OC[C@@H]1CCCN1c1nc(Nc2cn(-c3cccc4ncccc34)cn2)c2cccn2n1.
What is the InChIKey of [(2S)-1-[4-[(1-quinolin-5-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is DMOJLZNPKAXJHL-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22N8O/c32-14-16-5-3-11-30(16)23-27-22(20-9-4-12-31(20)28-23)26-21-13-29(15-25-21)19-8-1-7-18-17(19)6-2-10-24-18/h1-2,4,6-10,12-13,15-16,32H,3,5,11,14H2,(H,26,27,28)/t16-/m0/s1.
What are the key properties of [(2S)-1-[4-[(1-quinolin-5-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[4-[(1-quinolin-5-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 426.48 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[(1-quinolin-5-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 142498317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).