[(2S)-1-[7-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3,6-dihydro-2H-pyridin-4-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol

C34H44N8O5 — CID 142498623

IUPAC[(2S)-1-[7-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3,6-dihydro-2H-pyridin-4-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESC=C(OC(C)(C)C)N1CC=C(c2ccc3c(Nc4cn(-c5cc(OC)c(OC)c(OC)c5)cn4)nc(N4CCC[C@H]4CO)nn23)CC1
InChIInChI=1S/C34H44N8O5/c1-22(47-34(2,3)4)39-15-12-23(13-16-39)26-10-11-27-32(37-33(38-42(26)27)41-14-8-9-24(41)20-43)36-30-19-40(21-35-30)25-17-28(44-5)31(46-7)29(18-25)45-6/h10-12,17-19,21,24,43H,1,8-9,13-16,20H2,2-7H3,(H,36,37,38)/t24-/m0/s1
InChIKeyUSECESGTPKUZTQ-DEOSSOPVSA-N
MW644.78 g/mol
LogP5.02
Rot. Bonds11

About [(2S)-1-[7-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3,6-dihydro-2H-pyridin-4-yl]-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-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3,6-dihydro-2H-pyridin-4-yl]-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 142498623) has the molecular formula C34H44N8O5 and a molecular weight of 644.78 g/mol. Its IUPAC name is [(2S)-1-[7-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3,6-dihydro-2H-pyridin-4-yl]-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-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3,6-dihydro-2H-pyridin-4-yl]-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 CID142498623
Molecular FormulaC34H44N8O5
Molecular Weight644.78 g/mol
Exact Mass644.34
IUPAC Name[(2S)-1-[7-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3,6-dihydro-2H-pyridin-4-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESC=C(OC(C)(C)C)N1CC=C(c2ccc3c(Nc4cn(-c5cc(OC)c(OC)c(OC)c5)cn4)nc(N4CCC[C@H]4CO)nn23)CC1
InChIInChI=1S/C34H44N8O5/c1-22(47-34(2,3)4)39-15-12-23(13-16-39)26-10-11-27-32(37-33(38-42(26)27)41-14-8-9-24(41)20-43)36-30-19-40(21-35-30)25-17-28(44-5)31(46-7)29(18-25)45-6/h10-12,17-19,21,24,43H,1,8-9,13-16,20H2,2-7H3,(H,36,37,38)/t24-/m0/s1
InChIKeyUSECESGTPKUZTQ-DEOSSOPVSA-N
XLogP5.02
TPSA123.67 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500644.78
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze [(2S)-1-[7-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3,6-dihydro-2H-pyridin-4-yl]-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-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3,6-dihydro-2H-pyridin-4-yl]-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-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3,6-dihydro-2H-pyridin-4-yl]-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 142498623) is [(2S)-1-[7-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3,6-dihydro-2H-pyridin-4-yl]-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-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3,6-dihydro-2H-pyridin-4-yl]-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-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3,6-dihydro-2H-pyridin-4-yl]-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 C=C(OC(C)(C)C)N1CC=C(c2ccc3c(Nc4cn(-c5cc(OC)c(OC)c(OC)c5)cn4)nc(N4CCC[C@H]4CO)nn23)CC1.
What is the InChIKey of [(2S)-1-[7-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3,6-dihydro-2H-pyridin-4-yl]-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 USECESGTPKUZTQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H44N8O5/c1-22(47-34(2,3)4)39-15-12-23(13-16-39)26-10-11-27-32(37-33(38-42(26)27)41-14-8-9-24(41)20-43)36-30-19-40(21-35-30)25-17-28(44-5)31(46-7)29(18-25)45-6/h10-12,17-19,21,24,43H,1,8-9,13-16,20H2,2-7H3,(H,36,37,38)/t24-/m0/s1.
What are the key properties of [(2S)-1-[7-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3,6-dihydro-2H-pyridin-4-yl]-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-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3,6-dihydro-2H-pyridin-4-yl]-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 644.78 g/mol, XLogP of 5.02, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[7-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3,6-dihydro-2H-pyridin-4-yl]-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 142498623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).