7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[1-[3-[[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]ethylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C36H50F3N7O3Si — CID 67814571

IUPAC7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[1-[3-[[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]ethylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(NC[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@H]12)C1CC(Cc2nc3cc(C(F)(F)F)ccc3n2COCC[Si](C)(C)C)C1
InChIInChI=1S/C36H50F3N7O3Si/c1-21(41-18-24-16-29(32-31(24)48-35(2,3)49-32)45-10-9-26-33(40)42-19-43-34(26)45)23-13-22(14-23)15-30-44-27-17-25(36(37,38)39)7-8-28(27)46(30)20-47-11-12-50(4,5)6/h7-10,17,19,21-24,29,31-32,41H,11-16,18,20H2,1-6H3,(H2,40,42,43)/t21?,22?,23?,24-,29-,31-,32+/m1/s1
InChIKeyKGHYIPHTTCGMKC-AQWQNPHXSA-N
MW713.92 g/mol
LogP7.02
Rot. Bonds12

About 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[1-[3-[[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]ethylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine

7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[1-[3-[[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]ethylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 67814571) has the molecular formula C36H50F3N7O3Si and a molecular weight of 713.92 g/mol. Its IUPAC name is 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[1-[3-[[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]ethylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[1-[3-[[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]ethylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID67814571
Molecular FormulaC36H50F3N7O3Si
Molecular Weight713.92 g/mol
Exact Mass713.37
IUPAC Name7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[1-[3-[[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]ethylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(NC[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@H]12)C1CC(Cc2nc3cc(C(F)(F)F)ccc3n2COCC[Si](C)(C)C)C1
InChIInChI=1S/C36H50F3N7O3Si/c1-21(41-18-24-16-29(32-31(24)48-35(2,3)49-32)45-10-9-26-33(40)42-19-43-34(26)45)23-13-22(14-23)15-30-44-27-17-25(36(37,38)39)7-8-28(27)46(30)20-47-11-12-50(4,5)6/h7-10,17,19,21-24,29,31-32,41H,11-16,18,20H2,1-6H3,(H2,40,42,43)/t21?,22?,23?,24-,29-,31-,32+/m1/s1
InChIKeyKGHYIPHTTCGMKC-AQWQNPHXSA-N
XLogP7.02
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.92
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[1-[3-[[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]ethylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[1-[3-[[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]ethylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[1-[3-[[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]ethylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 67814571) is 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[1-[3-[[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]ethylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[1-[3-[[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]ethylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[1-[3-[[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]ethylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine is CC(NC[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@H]12)C1CC(Cc2nc3cc(C(F)(F)F)ccc3n2COCC[Si](C)(C)C)C1.
What is the InChIKey of 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[1-[3-[[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]ethylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is KGHYIPHTTCGMKC-AQWQNPHXSA-N. The full InChI is InChI=1S/C36H50F3N7O3Si/c1-21(41-18-24-16-29(32-31(24)48-35(2,3)49-32)45-10-9-26-33(40)42-19-43-34(26)45)23-13-22(14-23)15-30-44-27-17-25(36(37,38)39)7-8-28(27)46(30)20-47-11-12-50(4,5)6/h7-10,17,19,21-24,29,31-32,41H,11-16,18,20H2,1-6H3,(H2,40,42,43)/t21?,22?,23?,24-,29-,31-,32+/m1/s1.
What are the key properties of 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[1-[3-[[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]ethylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[1-[3-[[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]ethylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 713.92 g/mol, XLogP of 7.02, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[1-[3-[[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]ethylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 67814571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).