[(2S)-1-[7-(morpholin-4-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

C28H36N8O5 — CID 137363243

IUPAC[(2S)-1-[7-(morpholin-4-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(CN5CCOCC5)ccc34)c2)cc(OC)c1OC
InChIInChI=1S/C28H36N8O5/c1-38-23-13-21(14-24(39-2)26(23)40-3)34-16-25(29-18-34)30-27-22-7-6-19(15-33-9-11-41-12-10-33)36(22)32-28(31-27)35-8-4-5-20(35)17-37/h6-7,13-14,16,18,20,37H,4-5,8-12,15,17H2,1-3H3,(H,30,31,32)/t20-/m0/s1
InChIKeyVYIZVKZMEMHZMK-FQEVSTJZSA-N
MW564.65 g/mol
LogP2.48
Rot. Bonds10

About [(2S)-1-[7-(morpholin-4-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-(morpholin-4-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 137363243) has the molecular formula C28H36N8O5 and a molecular weight of 564.65 g/mol. Its IUPAC name is [(2S)-1-[7-(morpholin-4-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-(morpholin-4-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 CID137363243
Molecular FormulaC28H36N8O5
Molecular Weight564.65 g/mol
Exact Mass564.28
IUPAC Name[(2S)-1-[7-(morpholin-4-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(CN5CCOCC5)ccc34)c2)cc(OC)c1OC
InChIInChI=1S/C28H36N8O5/c1-38-23-13-21(14-24(39-2)26(23)40-3)34-16-25(29-18-34)30-27-22-7-6-19(15-33-9-11-41-12-10-33)36(22)32-28(31-27)35-8-4-5-20(35)17-37/h6-7,13-14,16,18,20,37H,4-5,8-12,15,17H2,1-3H3,(H,30,31,32)/t20-/m0/s1
InChIKeyVYIZVKZMEMHZMK-FQEVSTJZSA-N
XLogP2.48
TPSA123.67 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.65
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze [(2S)-1-[7-(morpholin-4-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-(morpholin-4-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-(morpholin-4-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 137363243) is [(2S)-1-[7-(morpholin-4-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-(morpholin-4-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-(morpholin-4-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(CN5CCOCC5)ccc34)c2)cc(OC)c1OC.
What is the InChIKey of [(2S)-1-[7-(morpholin-4-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 VYIZVKZMEMHZMK-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H36N8O5/c1-38-23-13-21(14-24(39-2)26(23)40-3)34-16-25(29-18-34)30-27-22-7-6-19(15-33-9-11-41-12-10-33)36(22)32-28(31-27)35-8-4-5-20(35)17-37/h6-7,13-14,16,18,20,37H,4-5,8-12,15,17H2,1-3H3,(H,30,31,32)/t20-/m0/s1.
What are the key properties of [(2S)-1-[7-(morpholin-4-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-(morpholin-4-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 564.65 g/mol, XLogP of 2.48, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[7-(morpholin-4-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 137363243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).