[(2S)-1-[7-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol

C29H38N8O4 — CID 137363457

IUPAC[(2S)-1-[7-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4c(CN5CCCCC5)ccc34)c2)cc(OC)c1OC
InChIInChI=1S/C29H38N8O4/c1-39-24-14-22(15-25(40-2)27(24)41-3)35-17-26(30-19-35)31-28-23-10-9-20(16-34-11-5-4-6-12-34)37(23)33-29(32-28)36-13-7-8-21(36)18-38/h9-10,14-15,17,19,21,38H,4-8,11-13,16,18H2,1-3H3,(H,31,32,33)/t21-/m0/s1
InChIKeyCINKATNJNBTLKU-NRFANRHFSA-N
MW562.68 g/mol
LogP3.63
Rot. Bonds10

About [(2S)-1-[7-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[7-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 137363457) has the molecular formula C29H38N8O4 and a molecular weight of 562.68 g/mol. Its IUPAC name is [(2S)-1-[7-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[7-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID137363457
Molecular FormulaC29H38N8O4
Molecular Weight562.68 g/mol
Exact Mass562.30
IUPAC Name[(2S)-1-[7-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4c(CN5CCCCC5)ccc34)c2)cc(OC)c1OC
InChIInChI=1S/C29H38N8O4/c1-39-24-14-22(15-25(40-2)27(24)41-3)35-17-26(30-19-35)31-28-23-10-9-20(16-34-11-5-4-6-12-34)37(23)33-29(32-28)36-13-7-8-21(36)18-38/h9-10,14-15,17,19,21,38H,4-8,11-13,16,18H2,1-3H3,(H,31,32,33)/t21-/m0/s1
InChIKeyCINKATNJNBTLKU-NRFANRHFSA-N
XLogP3.63
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.68
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(2S)-1-[7-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)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-[7-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[7-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (CID 137363457) is [(2S)-1-[7-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)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-[7-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[7-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4c(CN5CCCCC5)ccc34)c2)cc(OC)c1OC.
What is the InChIKey of [(2S)-1-[7-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is CINKATNJNBTLKU-NRFANRHFSA-N. The full InChI is InChI=1S/C29H38N8O4/c1-39-24-14-22(15-25(40-2)27(24)41-3)35-17-26(30-19-35)31-28-23-10-9-20(16-34-11-5-4-6-12-34)37(23)33-29(32-28)36-13-7-8-21(36)18-38/h9-10,14-15,17,19,21,38H,4-8,11-13,16,18H2,1-3H3,(H,31,32,33)/t21-/m0/s1.
What are the key properties of [(2S)-1-[7-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[7-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 562.68 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[7-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 137363457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).