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

C22H26N8O4 — CID 137362658

IUPAC[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)n2)cc(OC)c1OC
InChIInChI=1S/C22H26N8O4/c1-32-17-10-15(11-18(33-2)19(17)34-3)30-13-23-21(26-30)25-22-24-20(16-7-5-9-29(16)27-22)28-8-4-6-14(28)12-31/h5,7,9-11,13-14,31H,4,6,8,12H2,1-3H3,(H,25,26,27)/t14-/m0/s1
InChIKeyXMMAKWPAMJXDNM-AWEZNQCLSA-N
MW466.50 g/mol
LogP2.04
Rot. Bonds8

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

[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 137362658) has the molecular formula C22H26N8O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol
PubChem CID137362658
Molecular FormulaC22H26N8O4
Molecular Weight466.50 g/mol
Exact Mass466.21
IUPAC Name[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)n2)cc(OC)c1OC
InChIInChI=1S/C22H26N8O4/c1-32-17-10-15(11-18(33-2)19(17)34-3)30-13-23-21(26-30)25-22-24-20(16-7-5-9-29(16)27-22)28-8-4-6-14(28)12-31/h5,7,9-11,13-14,31H,4,6,8,12H2,1-3H3,(H,25,26,27)/t14-/m0/s1
InChIKeyXMMAKWPAMJXDNM-AWEZNQCLSA-N
XLogP2.04
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol (CID 137362658) is [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)n2)cc(OC)c1OC.
What is the InChIKey of [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is XMMAKWPAMJXDNM-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H26N8O4/c1-32-17-10-15(11-18(33-2)19(17)34-3)30-13-23-21(26-30)25-22-24-20(16-7-5-9-29(16)27-22)28-8-4-6-14(28)12-31/h5,7,9-11,13-14,31H,4,6,8,12H2,1-3H3,(H,25,26,27)/t14-/m0/s1.
What are the key properties of [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 466.50 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 137362658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).