[(2S)-1-[4-[(1-thieno[3,2-b]pyridin-7-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol

C21H20N8OS — CID 142498269

IUPAC[(2S)-1-[4-[(1-thieno[3,2-b]pyridin-7-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccnc4ccsc34)cn2)c2cccn2n1
InChIInChI=1S/C21H20N8OS/c30-12-14-3-1-8-28(14)21-25-20(17-4-2-9-29(17)26-21)24-18-11-27(13-23-18)16-5-7-22-15-6-10-31-19(15)16/h2,4-7,9-11,13-14,30H,1,3,8,12H2,(H,24,25,26)/t14-/m0/s1
InChIKeyFVYUYQHGPJJMFV-AWEZNQCLSA-N
MW432.51 g/mol
LogP3.23
Rot. Bonds5

About [(2S)-1-[4-[(1-thieno[3,2-b]pyridin-7-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[4-[(1-thieno[3,2-b]pyridin-7-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 142498269) has the molecular formula C21H20N8OS and a molecular weight of 432.51 g/mol. Its IUPAC name is [(2S)-1-[4-[(1-thieno[3,2-b]pyridin-7-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-thieno[3,2-b]pyridin-7-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID142498269
Molecular FormulaC21H20N8OS
Molecular Weight432.51 g/mol
Exact Mass432.15
IUPAC Name[(2S)-1-[4-[(1-thieno[3,2-b]pyridin-7-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccnc4ccsc34)cn2)c2cccn2n1
InChIInChI=1S/C21H20N8OS/c30-12-14-3-1-8-28(14)21-25-20(17-4-2-9-29(17)26-21)24-18-11-27(13-23-18)16-5-7-22-15-6-10-31-19(15)16/h2,4-7,9-11,13-14,30H,1,3,8,12H2,(H,24,25,26)/t14-/m0/s1
InChIKeyFVYUYQHGPJJMFV-AWEZNQCLSA-N
XLogP3.23
TPSA96.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(2S)-1-[4-[(1-thieno[3,2-b]pyridin-7-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

US9096589, (S)-2-{2-[2-(5-Methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-ethyl]-4-thiophen-2-yl-imidazol-1-yl}-propan-1-ol
CID 67256569
US9096589, (S)-1-Methylamino-3-{2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-ethyl]-4-thiophen-2-yl-imidazol-1-yl}-propan-2-ol
CID 67256956
US9096589, (S)-1-Diethylamino-3-{2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-ethyl]-4-thiophen-2-yl-imidazol-1-yl}-propan-2-ol
CID 67256957
US9096589, (S)-1-{2-[2-(5-Methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-ethyl]-4-thiophen-2-yl-imidazol-1-yl}-3-pyrrolidin-1-yl-propan-2-ol
CID 67258109
US9096589, (S)-1-(2-Hydroxy-ethylamino)-3-{2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-ethyl]-4-thiophen-2-yl-imidazol-1-yl}-propan-2-ol
CID 67258234
(S)-1-Dimethylamino-3-{2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-ethyl]-4-thiophen-2-yl-imidazol-1-yl}-propan-2-ol
CID 67258277
US9096589, (S)-1-[(2-Hydroxy-ethyl)-methyl-amino]-3-{2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-ethyl]-4-thiophen-2-yl-imidazol-1-yl}-propan-2-ol
CID 67258648
US9096589, (S)-4-Methylamino-1-{2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-ethyl]-4-thiophen-2-yl-imidazol-1-yl}-butan-2-ol
CID 67259161
US9096589, (S)-1-{2-[2-(5-Methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-ethyl]-4-thiophen-2-yl-imidazol-1-yl}-3-morpholin-4-yl-propan-2-ol
CID 67259929
US9096589, (S)-1-(Isopropyl-methyl-amino)-3-{2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-ethyl]-4-thiophen-2-yl-imidazol-1-yl}-propan-2-ol
CID 67260893
US9096589, (S)-1-Isopropylamino-3-{2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-ethyl]-4-thiophen-2-yl-imidazol-1-yl}-propan-2-ol
CID 67261361
(3R)-1-[3-[[2-(1,3-thiazol-2-yl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-3-ol
CID 71007355

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[(1-thieno[3,2-b]pyridin-7-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-thieno[3,2-b]pyridin-7-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (CID 142498269) is [(2S)-1-[4-[(1-thieno[3,2-b]pyridin-7-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-thieno[3,2-b]pyridin-7-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-thieno[3,2-b]pyridin-7-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is OC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccnc4ccsc34)cn2)c2cccn2n1.
What is the InChIKey of [(2S)-1-[4-[(1-thieno[3,2-b]pyridin-7-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is FVYUYQHGPJJMFV-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20N8OS/c30-12-14-3-1-8-28(14)21-25-20(17-4-2-9-29(17)26-21)24-18-11-27(13-23-18)16-5-7-22-15-6-10-31-19(15)16/h2,4-7,9-11,13-14,30H,1,3,8,12H2,(H,24,25,26)/t14-/m0/s1.
What are the key properties of [(2S)-1-[4-[(1-thieno[3,2-b]pyridin-7-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[4-[(1-thieno[3,2-b]pyridin-7-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 432.51 g/mol, XLogP of 3.23, 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-thieno[3,2-b]pyridin-7-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 142498269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).