9-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine

C28H33F3N8O4 — CID 67775689

IUPAC9-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
SMILESCN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H]2OC(C)(C)O[C@@H]21)C1CC(CCc2nc3ccc(OC(F)(F)F)cc3[nH]2)C1
InChIInChI=1S/C28H33F3N8O4/c1-27(2)42-22-19(40-26(23(22)43-27)39-13-35-21-24(32)33-12-34-25(21)39)11-38(3)15-8-14(9-15)4-7-20-36-17-6-5-16(10-18(17)37-20)41-28(29,30)31/h5-6,10,12-15,19,22-23,26H,4,7-9,11H2,1-3H3,(H,36,37)(H2,32,33,34)/t14?,15?,19-,22-,23+,26-/m1/s1
InChIKeyJMNWTFXBNYTVSW-AYQXRICDSA-N
MW602.62 g/mol
LogP3.94
Rot. Bonds8

About 9-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine

9-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine (PubChem CID 67775689) has the molecular formula C28H33F3N8O4 and a molecular weight of 602.62 g/mol. Its IUPAC name is 9-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine.

Molecular Properties

Compound Name9-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
PubChem CID67775689
Molecular FormulaC28H33F3N8O4
Molecular Weight602.62 g/mol
Exact Mass602.26
IUPAC Name9-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
SMILESCN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H]2OC(C)(C)O[C@@H]21)C1CC(CCc2nc3ccc(OC(F)(F)F)cc3[nH]2)C1
InChIInChI=1S/C28H33F3N8O4/c1-27(2)42-22-19(40-26(23(22)43-27)39-13-35-21-24(32)33-12-34-25(21)39)11-38(3)15-8-14(9-15)4-7-20-36-17-6-5-16(10-18(17)37-20)41-28(29,30)31/h5-6,10,12-15,19,22-23,26H,4,7-9,11H2,1-3H3,(H,36,37)(H2,32,33,34)/t14?,15?,19-,22-,23+,26-/m1/s1
InChIKeyJMNWTFXBNYTVSW-AYQXRICDSA-N
XLogP3.94
TPSA138.46 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.62
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 9-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine?
The IUPAC name of 9-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine (CID 67775689) is 9-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine.
What is the SMILES notation for 9-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine?
The canonical SMILES for 9-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine is CN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H]2OC(C)(C)O[C@@H]21)C1CC(CCc2nc3ccc(OC(F)(F)F)cc3[nH]2)C1.
What is the InChIKey of 9-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine?
The InChIKey is JMNWTFXBNYTVSW-AYQXRICDSA-N. The full InChI is InChI=1S/C28H33F3N8O4/c1-27(2)42-22-19(40-26(23(22)43-27)39-13-35-21-24(32)33-12-34-25(21)39)11-38(3)15-8-14(9-15)4-7-20-36-17-6-5-16(10-18(17)37-20)41-28(29,30)31/h5-6,10,12-15,19,22-23,26H,4,7-9,11H2,1-3H3,(H,36,37)(H2,32,33,34)/t14?,15?,19-,22-,23+,26-/m1/s1.
What are the key properties of 9-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine?
9-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine has a molecular weight of 602.62 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine is sourced from PubChem (CID 67775689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).