[(2S)-1-[4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol

C22H23N7O3 — CID 142498306

IUPAC[(2S)-1-[4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccc4c(c3)OCCO4)cn2)c2cccn2n1
InChIInChI=1S/C22H23N7O3/c30-13-16-3-1-7-28(16)22-25-21(17-4-2-8-29(17)26-22)24-20-12-27(14-23-20)15-5-6-18-19(11-15)32-10-9-31-18/h2,4-6,8,11-12,14,16,30H,1,3,7,9-10,13H2,(H,24,25,26)/t16-/m0/s1
InChIKeyLPGPTOTWTADVAQ-INIZCTEOSA-N
MW433.47 g/mol
LogP2.39
Rot. Bonds5

About [(2S)-1-[4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 142498306) has the molecular formula C22H23N7O3 and a molecular weight of 433.47 g/mol. Its IUPAC name is [(2S)-1-[4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)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-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID142498306
Molecular FormulaC22H23N7O3
Molecular Weight433.47 g/mol
Exact Mass433.19
IUPAC Name[(2S)-1-[4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccc4c(c3)OCCO4)cn2)c2cccn2n1
InChIInChI=1S/C22H23N7O3/c30-13-16-3-1-7-28(16)22-25-21(17-4-2-8-29(17)26-22)24-20-12-27(14-23-20)15-5-6-18-19(11-15)32-10-9-31-18/h2,4-6,8,11-12,14,16,30H,1,3,7,9-10,13H2,(H,24,25,26)/t16-/m0/s1
InChIKeyLPGPTOTWTADVAQ-INIZCTEOSA-N
XLogP2.39
TPSA101.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(2S)-1-[4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol with MolForge

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Related Compounds

Bms-690514
CID 11349170
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(2-pyridinyl)-1-benzimidazolyl]methyl]-1H-1,2,4-triazole-5-thione
CID 4886931
5-cyclopentyl-N-(3,4-dimethoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-amine
CID 155542002
N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine
CID 166633864
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-2-yl)imidazo[1,2-a]pyridin-3-amine
CID 7299210
US9266891, III-34
CID 76070626
US10323019, Example 6
CID 135374742
US10323019, Example 10
CID 135374745
US10323019, Example 9
CID 135374917
(S)-(1-(4-((1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-1H-imidazol-4-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-2-yl)methanol
CID 137363150
(S)-(1-(2-((1-(4-methoxy-3-(trifluoromethyl)phenyl)-1H-imidazol-4-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl)methanol
CID 137363522
[(2S)-1-[4-[[1-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
CID 137363532

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)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-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (CID 142498306) is [(2S)-1-[4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)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-(2,3-dihydro-1,4-benzodioxin-6-yl)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-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is OC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccc4c(c3)OCCO4)cn2)c2cccn2n1.
What is the InChIKey of [(2S)-1-[4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is LPGPTOTWTADVAQ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23N7O3/c30-13-16-3-1-7-28(16)22-25-21(17-4-2-8-29(17)26-22)24-20-12-27(14-23-20)15-5-6-18-19(11-15)32-10-9-31-18/h2,4-6,8,11-12,14,16,30H,1,3,7,9-10,13H2,(H,24,25,26)/t16-/m0/s1.
What are the key properties of [(2S)-1-[4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 433.47 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 142498306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).