[(2S)-1-[2-[[1-(3-methoxy-5-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol

C22H25N7O2 — CID 137363242

IUPAC[(2S)-1-[2-[[1-(3-methoxy-5-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(C)cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)c2)c1
InChIInChI=1S/C22H25N7O2/c1-15-9-17(11-18(10-15)31-2)27-12-20(23-14-27)24-22-25-21(19-6-4-8-29(19)26-22)28-7-3-5-16(28)13-30/h4,6,8-12,14,16,30H,3,5,7,13H2,1-2H3,(H,24,26)/t16-/m0/s1
InChIKeyISPJVVIPBSZNCG-INIZCTEOSA-N
MW419.49 g/mol
LogP2.94
Rot. Bonds6

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

[(2S)-1-[2-[[1-(3-methoxy-5-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 137363242) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is [(2S)-1-[2-[[1-(3-methoxy-5-methylphenyl)imidazol-4-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-methoxy-5-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol
PubChem CID137363242
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name[(2S)-1-[2-[[1-(3-methoxy-5-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(C)cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)c2)c1
InChIInChI=1S/C22H25N7O2/c1-15-9-17(11-18(10-15)31-2)27-12-20(23-14-27)24-22-25-21(19-6-4-8-29(19)26-22)28-7-3-5-16(28)13-30/h4,6,8-12,14,16,30H,3,5,7,13H2,1-2H3,(H,24,26)/t16-/m0/s1
InChIKeyISPJVVIPBSZNCG-INIZCTEOSA-N
XLogP2.94
TPSA92.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-phenylimidazol-4-amine;[(2S)-1-[2-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol
CID 167693342
1-[5-(4-aminoimidazol-1-yl)-2,3-dimethoxyphenyl]ethanone;[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-[5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-3-methoxy-2-methylphenyl]ethanone
CID 167711344
[(2R)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(2R)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
CID 167561185
4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 137363237
[(2S)-1-[4-[[1-(4-fluorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
CID 137362700
[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 137363576
[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 167622259
[(2S)-1-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol
CID 137363820
[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-8-propan-2-yloxyquinazolin-4-yl]pyrrolidin-2-yl]methanol
CID 167707531
methanol;N-[1-[4-methoxy-3-(trifluoromethyl)phenyl]imidazol-4-yl]-4-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 142498590
[(2S)-1-[1-cyclopentyl-6-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 167555058
[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 167537526

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[[1-(3-methoxy-5-methylphenyl)imidazol-4-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-methoxy-5-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol (CID 137363242) is [(2S)-1-[2-[[1-(3-methoxy-5-methylphenyl)imidazol-4-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-methoxy-5-methylphenyl)imidazol-4-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-methoxy-5-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol is COc1cc(C)cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)c2)c1.
What is the InChIKey of [(2S)-1-[2-[[1-(3-methoxy-5-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is ISPJVVIPBSZNCG-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25N7O2/c1-15-9-17(11-18(10-15)31-2)27-12-20(23-14-27)24-22-25-21(19-6-4-8-29(19)26-22)28-7-3-5-16(28)13-30/h4,6,8-12,14,16,30H,3,5,7,13H2,1-2H3,(H,24,26)/t16-/m0/s1.
What are the key properties of [(2S)-1-[2-[[1-(3-methoxy-5-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[2-[[1-(3-methoxy-5-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 419.49 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[[1-(3-methoxy-5-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 137363242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).