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

C35H48F3N7O3Si — CID 67775672

IUPAC7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[[3-[[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]methylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1(C)O[C@@H]2[C@@H](CNCC3CC(Cc4nc5cc(C(F)(F)F)ccc5n4COCC[Si](C)(C)C)C3)C[C@@H](n3ccc4c(N)ncnc43)[C@@H]2O1
InChIInChI=1S/C35H48F3N7O3Si/c1-34(2)47-30-23(15-28(31(30)48-34)44-9-8-25-32(39)41-19-42-33(25)44)18-40-17-22-12-21(13-22)14-29-43-26-16-24(35(36,37)38)6-7-27(26)45(29)20-46-10-11-49(3,4)5/h6-9,16,19,21-23,28,30-31,40H,10-15,17-18,20H2,1-5H3,(H2,39,41,42)/t21?,22?,23-,28-,30-,31+/m1/s1
InChIKeyBVFRGOCQLYVZNO-OXSWFQAJSA-N
MW699.90 g/mol
LogP6.63
Rot. Bonds12

About 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[[3-[[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]methylamino]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-[[[3-[[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]methylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 67775672) 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-[[[3-[[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]methylamino]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-[[[3-[[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]methylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID67775672
Molecular FormulaC35H48F3N7O3Si
Molecular Weight699.90 g/mol
Exact Mass699.35
IUPAC Name7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[[3-[[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]methylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1(C)O[C@@H]2[C@@H](CNCC3CC(Cc4nc5cc(C(F)(F)F)ccc5n4COCC[Si](C)(C)C)C3)C[C@@H](n3ccc4c(N)ncnc43)[C@@H]2O1
InChIInChI=1S/C35H48F3N7O3Si/c1-34(2)47-30-23(15-28(31(30)48-34)44-9-8-25-32(39)41-19-42-33(25)44)18-40-17-22-12-21(13-22)14-29-43-26-16-24(35(36,37)38)6-7-27(26)45(29)20-46-10-11-49(3,4)5/h6-9,16,19,21-23,28,30-31,40H,10-15,17-18,20H2,1-5H3,(H2,39,41,42)/t21?,22?,23-,28-,30-,31+/m1/s1
InChIKeyBVFRGOCQLYVZNO-OXSWFQAJSA-N
XLogP6.63
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.90
LogP ≤ 56.63
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-[[[3-[[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]methylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[[3-[[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]methylamino]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-[[[3-[[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]methylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 67775672) is 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[[3-[[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]methylamino]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-[[[3-[[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]methylamino]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-[[[3-[[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]methylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine is CC1(C)O[C@@H]2[C@@H](CNCC3CC(Cc4nc5cc(C(F)(F)F)ccc5n4COCC[Si](C)(C)C)C3)C[C@@H](n3ccc4c(N)ncnc43)[C@@H]2O1.
What is the InChIKey of 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[[3-[[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]methylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is BVFRGOCQLYVZNO-OXSWFQAJSA-N. The full InChI is InChI=1S/C35H48F3N7O3Si/c1-34(2)47-30-23(15-28(31(30)48-34)44-9-8-25-32(39)41-19-42-33(25)44)18-40-17-22-12-21(13-22)14-29-43-26-16-24(35(36,37)38)6-7-27(26)45(29)20-46-10-11-49(3,4)5/h6-9,16,19,21-23,28,30-31,40H,10-15,17-18,20H2,1-5H3,(H2,39,41,42)/t21?,22?,23-,28-,30-,31+/m1/s1.
What are the key properties of 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[[3-[[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]methylamino]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-[[[3-[[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]methylamino]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 699.90 g/mol, XLogP of 6.63, 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-[[[3-[[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]methylamino]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 67775672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).