4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol

C28H34F3N7O4 — CID 123135794

IUPAC4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol
SMILESCC(C)N(CC1OCC(O)(n2ccc3c(N)ncnc32)C1O)C1CC(CCc2nc3ccc(OC(F)(F)F)cc3[nH]2)C1
InChIInChI=1S/C28H34F3N7O4/c1-15(2)37(12-22-24(39)27(40,13-41-22)38-8-7-19-25(32)33-14-34-26(19)38)17-9-16(10-17)3-6-23-35-20-5-4-18(11-21(20)36-23)42-28(29,30)31/h4-5,7-8,11,14-17,22,24,39-40H,3,6,9-10,12-13H2,1-2H3,(H,35,36)(H2,32,33,34)
InChIKeyLTZQLUXJIQMZFT-UHFFFAOYSA-N
MW589.62 g/mol
LogP3.32
Rot. Bonds9

About 4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol

4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol (PubChem CID 123135794) has the molecular formula C28H34F3N7O4 and a molecular weight of 589.62 g/mol. Its IUPAC name is 4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol.

Molecular Properties

Compound Name4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol
PubChem CID123135794
Molecular FormulaC28H34F3N7O4
Molecular Weight589.62 g/mol
Exact Mass589.26
IUPAC Name4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol
SMILESCC(C)N(CC1OCC(O)(n2ccc3c(N)ncnc32)C1O)C1CC(CCc2nc3ccc(OC(F)(F)F)cc3[nH]2)C1
InChIInChI=1S/C28H34F3N7O4/c1-15(2)37(12-22-24(39)27(40,13-41-22)38-8-7-19-25(32)33-14-34-26(19)38)17-9-16(10-17)3-6-23-35-20-5-4-18(11-21(20)36-23)42-28(29,30)31/h4-5,7-8,11,14-17,22,24,39-40H,3,6,9-10,12-13H2,1-2H3,(H,35,36)(H2,32,33,34)
InChIKeyLTZQLUXJIQMZFT-UHFFFAOYSA-N
XLogP3.32
TPSA147.57 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.62
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Raf265
CID 11656518
(2R,3R,4S,5R)-2-(6-amino-2-(2-(5-methoxy-1H-indol-3-yl)ethoxy)-9H-purin-9-yl)-5-(hydroxymethyl)-tetrahydrofuran-3,4-diol
CID 16203665
1-methyl-5-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine
CID 16064449
1-[(2S,4S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylamino)piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 146449383
1-[(2S,5R)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-5-(oxolan-3-ylamino)piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 146449384
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol
CID 67775910
(2R,3R,4S,5R)-2-[6-amino-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 16203544
1-methyl-6-[[2-[2-(trifluoromethyl)-1H-imidazol-5-yl]-4-pyridinyl]oxy]-N-[4-(trifluoromethyl)phenyl]benzimidazol-2-amine
CID 57399335
[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]methanone
CID 156014387
N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-2-morpholin-4-yl-9-propan-2-ylpurin-6-amine
CID 166632005
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol
CID 67776587
(2R,3R,4S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-[(2-ethyl-3H-benzimidazol-5-yl)oxymethyl]-4-fluorooxolan-3-ol
CID 156326964

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol?
The IUPAC name of 4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol (CID 123135794) is 4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol.
What is the SMILES notation for 4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol?
The canonical SMILES for 4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol is CC(C)N(CC1OCC(O)(n2ccc3c(N)ncnc32)C1O)C1CC(CCc2nc3ccc(OC(F)(F)F)cc3[nH]2)C1.
What is the InChIKey of 4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol?
The InChIKey is LTZQLUXJIQMZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N7O4/c1-15(2)37(12-22-24(39)27(40,13-41-22)38-8-7-19-25(32)33-14-34-26(19)38)17-9-16(10-17)3-6-23-35-20-5-4-18(11-21(20)36-23)42-28(29,30)31/h4-5,7-8,11,14-17,22,24,39-40H,3,6,9-10,12-13H2,1-2H3,(H,35,36)(H2,32,33,34).
What are the key properties of 4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol?
4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol has a molecular weight of 589.62 g/mol, XLogP of 3.32, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol is sourced from PubChem (CID 123135794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).