(1S,1'S,5R)-3-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]spiro[3-azabicyclo[3.1.0]hexane-2,2'-cyclopropane]-1'-ol

C25H27N7O4 — CID 142498801

IUPAC(1S,1'S,5R)-3-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]spiro[3-azabicyclo[3.1.0]hexane-2,2'-cyclopropane]-1'-ol
SMILESCOc1cc(-n2cnc(Nc3nc(N4C[C@@H]5C[C@@H]5C45C[C@@H]5O)c4cccn4n3)c2)cc(OC)c1OC
InChIInChI=1S/C25H27N7O4/c1-34-18-8-15(9-19(35-2)22(18)36-3)30-12-21(26-13-30)27-24-28-23(17-5-4-6-32(17)29-24)31-11-14-7-16(14)25(31)10-20(25)33/h4-6,8-9,12-14,16,20,33H,7,10-11H2,1-3H3,(H,27,29)/t14-,16-,20-,25?/m0/s1
InChIKeyKTOADHSWEZOQHK-XYYBTXJPSA-N
MW489.54 g/mol
LogP2.64
Rot. Bonds7

About (1S,1'S,5R)-3-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]spiro[3-azabicyclo[3.1.0]hexane-2,2'-cyclopropane]-1'-ol

(1S,1'S,5R)-3-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]spiro[3-azabicyclo[3.1.0]hexane-2,2'-cyclopropane]-1'-ol (PubChem CID 142498801) has the molecular formula C25H27N7O4 and a molecular weight of 489.54 g/mol. Its IUPAC name is (1S,1'S,5R)-3-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]spiro[3-azabicyclo[3.1.0]hexane-2,2'-cyclopropane]-1'-ol.

Molecular Properties

Compound Name(1S,1'S,5R)-3-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]spiro[3-azabicyclo[3.1.0]hexane-2,2'-cyclopropane]-1'-ol
PubChem CID142498801
Molecular FormulaC25H27N7O4
Molecular Weight489.54 g/mol
Exact Mass489.21
IUPAC Name(1S,1'S,5R)-3-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]spiro[3-azabicyclo[3.1.0]hexane-2,2'-cyclopropane]-1'-ol
SMILESCOc1cc(-n2cnc(Nc3nc(N4C[C@@H]5C[C@@H]5C45C[C@@H]5O)c4cccn4n3)c2)cc(OC)c1OC
InChIInChI=1S/C25H27N7O4/c1-34-18-8-15(9-19(35-2)22(18)36-3)30-12-21(26-13-30)27-24-28-23(17-5-4-6-32(17)29-24)31-11-14-7-16(14)25(31)10-20(25)33/h4-6,8-9,12-14,16,20,33H,7,10-11H2,1-3H3,(H,27,29)/t14-,16-,20-,25?/m0/s1
InChIKeyKTOADHSWEZOQHK-XYYBTXJPSA-N
XLogP2.64
TPSA111.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (1S,1'S,5R)-3-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]spiro[3-azabicyclo[3.1.0]hexane-2,2'-cyclopropane]-1'-ol with MolForge

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Related Compounds

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
4-(3,3-difluoropyrrolidin-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 147070216
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
2-chloro-4-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;pyrrolidine;4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
CID 167657832
3-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzamide
CID 142497985
[(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
N-[1-(3,4-dimethoxy-5-methylphenyl)imidazol-4-yl]-2-(4-methylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 163451204
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
[(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
2-chloro-N-[1-(3-methoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane
CID 142498492
[(6S)-5-azaspiro[2.4]heptan-6-yl]methanol;[(6S)-5-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-5-azaspiro[2.4]heptan-6-yl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(6S)-5-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-azaspiro[2.4]heptan-6-yl]methanol;4-methylmorpholine;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid;2-methylpropyl carbonochloridate;propan-2-ol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
CID 167682499

Frequently Asked Questions

What is the IUPAC name of (1S,1'S,5R)-3-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]spiro[3-azabicyclo[3.1.0]hexane-2,2'-cyclopropane]-1'-ol?
The IUPAC name of (1S,1'S,5R)-3-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]spiro[3-azabicyclo[3.1.0]hexane-2,2'-cyclopropane]-1'-ol (CID 142498801) is (1S,1'S,5R)-3-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]spiro[3-azabicyclo[3.1.0]hexane-2,2'-cyclopropane]-1'-ol.
What is the SMILES notation for (1S,1'S,5R)-3-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]spiro[3-azabicyclo[3.1.0]hexane-2,2'-cyclopropane]-1'-ol?
The canonical SMILES for (1S,1'S,5R)-3-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]spiro[3-azabicyclo[3.1.0]hexane-2,2'-cyclopropane]-1'-ol is COc1cc(-n2cnc(Nc3nc(N4C[C@@H]5C[C@@H]5C45C[C@@H]5O)c4cccn4n3)c2)cc(OC)c1OC.
What is the InChIKey of (1S,1'S,5R)-3-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]spiro[3-azabicyclo[3.1.0]hexane-2,2'-cyclopropane]-1'-ol?
The InChIKey is KTOADHSWEZOQHK-XYYBTXJPSA-N. The full InChI is InChI=1S/C25H27N7O4/c1-34-18-8-15(9-19(35-2)22(18)36-3)30-12-21(26-13-30)27-24-28-23(17-5-4-6-32(17)29-24)31-11-14-7-16(14)25(31)10-20(25)33/h4-6,8-9,12-14,16,20,33H,7,10-11H2,1-3H3,(H,27,29)/t14-,16-,20-,25?/m0/s1.
What are the key properties of (1S,1'S,5R)-3-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]spiro[3-azabicyclo[3.1.0]hexane-2,2'-cyclopropane]-1'-ol?
(1S,1'S,5R)-3-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]spiro[3-azabicyclo[3.1.0]hexane-2,2'-cyclopropane]-1'-ol has a molecular weight of 489.54 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1'S,5R)-3-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]spiro[3-azabicyclo[3.1.0]hexane-2,2'-cyclopropane]-1'-ol is sourced from PubChem (CID 142498801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).