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

C22H25N7O3 — CID 137363302

IUPAC[(2S)-1-[4-[[1-(3,4-dimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESCOc1ccc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)cc1OC
InChIInChI=1S/C22H25N7O3/c1-31-18-8-7-15(11-19(18)32-2)27-12-20(23-14-27)24-21-17-6-4-10-29(17)26-22(25-21)28-9-3-5-16(28)13-30/h4,6-8,10-12,14,16,30H,3,5,9,13H2,1-2H3,(H,24,25,26)/t16-/m0/s1
InChIKeyBLFHOZWPJUGPGT-INIZCTEOSA-N
MW435.49 g/mol
LogP2.64
Rot. Bonds7

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

[(2S)-1-[4-[[1-(3,4-dimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 137363302) has the molecular formula C22H25N7O3 and a molecular weight of 435.49 g/mol. Its IUPAC name is [(2S)-1-[4-[[1-(3,4-dimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[4-[[1-(3,4-dimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID137363302
Molecular FormulaC22H25N7O3
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC Name[(2S)-1-[4-[[1-(3,4-dimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESCOc1ccc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)cc1OC
InChIInChI=1S/C22H25N7O3/c1-31-18-8-7-15(11-19(18)32-2)27-12-20(23-14-27)24-21-17-6-4-10-29(17)26-22(25-21)28-9-3-5-16(28)13-30/h4,6-8,10-12,14,16,30H,3,5,9,13H2,1-2H3,(H,24,25,26)/t16-/m0/s1
InChIKeyBLFHOZWPJUGPGT-INIZCTEOSA-N
XLogP2.64
TPSA101.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[[1-(3,4-dimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[4-[[1-(3,4-dimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (CID 137363302) is [(2S)-1-[4-[[1-(3,4-dimethoxyphenyl)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-[4-[[1-(3,4-dimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[4-[[1-(3,4-dimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is COc1ccc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)cc1OC.
What is the InChIKey of [(2S)-1-[4-[[1-(3,4-dimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is BLFHOZWPJUGPGT-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25N7O3/c1-31-18-8-7-15(11-19(18)32-2)27-12-20(23-14-27)24-21-17-6-4-10-29(17)26-22(25-21)28-9-3-5-16(28)13-30/h4,6-8,10-12,14,16,30H,3,5,9,13H2,1-2H3,(H,24,25,26)/t16-/m0/s1.
What are the key properties of [(2S)-1-[4-[[1-(3,4-dimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[4-[[1-(3,4-dimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 435.49 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[[1-(3,4-dimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 137363302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).