7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[4-[6-(trifluoromethyl)-1-(2-trimethylsilylethoxy)benzimidazol-2-yl]butylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine

C35H48F3N7O3Si — CID 67814020

IUPAC7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[4-[6-(trifluoromethyl)-1-(2-trimethylsilylethoxy)benzimidazol-2-yl]butylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1(C)O[C@@H]2[C@@H](CNCCCCc3nc4ccc(C(F)(F)F)cc4n3OCC[Si](C)(C)C)C[C@@H](n3ccc4c(NC5CC5)ncnc43)[C@@H]2O1
InChIInChI=1S/C35H48F3N7O3Si/c1-34(2)47-30-22(18-28(31(30)48-34)44-15-13-25-32(42-24-10-11-24)40-21-41-33(25)44)20-39-14-7-6-8-29-43-26-12-9-23(35(36,37)38)19-27(26)45(29)46-16-17-49(3,4)5/h9,12-13,15,19,21-22,24,28,30-31,39H,6-8,10-11,14,16-18,20H2,1-5H3,(H,40,41,42)/t22-,28-,30-,31+/m1/s1
InChIKeyHSPGLIMCDHHZDR-FTNCSQQCSA-N
MW699.90 g/mol
LogP6.83
Rot. Bonds14

About 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[4-[6-(trifluoromethyl)-1-(2-trimethylsilylethoxy)benzimidazol-2-yl]butylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine

7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[4-[6-(trifluoromethyl)-1-(2-trimethylsilylethoxy)benzimidazol-2-yl]butylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 67814020) has the molecular formula C35H48F3N7O3Si and a molecular weight of 699.90 g/mol. Its IUPAC name is 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[4-[6-(trifluoromethyl)-1-(2-trimethylsilylethoxy)benzimidazol-2-yl]butylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[4-[6-(trifluoromethyl)-1-(2-trimethylsilylethoxy)benzimidazol-2-yl]butylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID67814020
Molecular FormulaC35H48F3N7O3Si
Molecular Weight699.90 g/mol
Exact Mass699.35
IUPAC Name7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[4-[6-(trifluoromethyl)-1-(2-trimethylsilylethoxy)benzimidazol-2-yl]butylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1(C)O[C@@H]2[C@@H](CNCCCCc3nc4ccc(C(F)(F)F)cc4n3OCC[Si](C)(C)C)C[C@@H](n3ccc4c(NC5CC5)ncnc43)[C@@H]2O1
InChIInChI=1S/C35H48F3N7O3Si/c1-34(2)47-30-22(18-28(31(30)48-34)44-15-13-25-32(42-24-10-11-24)40-21-41-33(25)44)20-39-14-7-6-8-29-43-26-12-9-23(35(36,37)38)19-27(26)45(29)46-16-17-49(3,4)5/h9,12-13,15,19,21-22,24,28,30-31,39H,6-8,10-11,14,16-18,20H2,1-5H3,(H,40,41,42)/t22-,28-,30-,31+/m1/s1
InChIKeyHSPGLIMCDHHZDR-FTNCSQQCSA-N
XLogP6.83
TPSA100.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.90
LogP ≤ 56.83
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-[[4-[6-(trifluoromethyl)-1-(2-trimethylsilylethoxy)benzimidazol-2-yl]butylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[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-[[4-[6-(trifluoromethyl)-1-(2-trimethylsilylethoxy)benzimidazol-2-yl]butylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[4-[6-(trifluoromethyl)-1-(2-trimethylsilylethoxy)benzimidazol-2-yl]butylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine (CID 67814020) is 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[4-[6-(trifluoromethyl)-1-(2-trimethylsilylethoxy)benzimidazol-2-yl]butylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[4-[6-(trifluoromethyl)-1-(2-trimethylsilylethoxy)benzimidazol-2-yl]butylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[4-[6-(trifluoromethyl)-1-(2-trimethylsilylethoxy)benzimidazol-2-yl]butylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine is CC1(C)O[C@@H]2[C@@H](CNCCCCc3nc4ccc(C(F)(F)F)cc4n3OCC[Si](C)(C)C)C[C@@H](n3ccc4c(NC5CC5)ncnc43)[C@@H]2O1.
What is the InChIKey of 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[4-[6-(trifluoromethyl)-1-(2-trimethylsilylethoxy)benzimidazol-2-yl]butylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is HSPGLIMCDHHZDR-FTNCSQQCSA-N. The full InChI is InChI=1S/C35H48F3N7O3Si/c1-34(2)47-30-22(18-28(31(30)48-34)44-15-13-25-32(42-24-10-11-24)40-21-41-33(25)44)20-39-14-7-6-8-29-43-26-12-9-23(35(36,37)38)19-27(26)45(29)46-16-17-49(3,4)5/h9,12-13,15,19,21-22,24,28,30-31,39H,6-8,10-11,14,16-18,20H2,1-5H3,(H,40,41,42)/t22-,28-,30-,31+/m1/s1.
What are the key properties of 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[4-[6-(trifluoromethyl)-1-(2-trimethylsilylethoxy)benzimidazol-2-yl]butylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine?
7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[4-[6-(trifluoromethyl)-1-(2-trimethylsilylethoxy)benzimidazol-2-yl]butylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 699.90 g/mol, XLogP of 6.83, 14 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-[[4-[6-(trifluoromethyl)-1-(2-trimethylsilylethoxy)benzimidazol-2-yl]butylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 67814020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).