7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[propan-2-yl-[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]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine

C40H48F3N7O6 — CID 67774971

About 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[propan-2-yl-[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]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine

7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[propan-2-yl-[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]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 67774971) has the molecular formula C40H48F3N7O6 and a molecular weight of 779.86 g/mol. Its IUPAC name is 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[propan-2-yl-[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]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[propan-2-yl-[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]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 67774971
• Molecular Formula: C40H48F3N7O6
• Molecular Weight: 779.86 g/mol
• Exact Mass: 779.36
• IUPAC Name: 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[propan-2-yl-[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]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: COc1ccc(CNc2ncnc3c2ccn3[C@@H]2O[C@H](CN(C(C)C)C3CC(CCc4nc5ccc(OC(F)(F)F)cc5[nH]4)C3)[C@H]3OC(C)(C)O[C@@H]32)c(OC)c1
• InChI: InChI=1S/C40H48F3N7O6/c1-22(2)50(25-15-23(16-25)7-12-33-47-29-11-10-27(17-30(29)48-33)54-40(41,42)43)20-32-34-35(56-39(3,4)55-34)38(53-32)49-14-13-28-36(45-21-46-37(28)49)44-19-24-8-9-26(51-5)18-31(24)52-6/h8-11,13-14,17-18,21-23,25,32,34-35,38H,7,12,15-16,19-20H2,1-6H3,(H,47,48)(H,44,45,46)/t23?,25?,32-,34-,35+,38-/m1/s1
• InChIKey: WMIRKXJFEIVVQU-BYNZVJEJSA-N
• XLogP: 7.37
• TPSA: 130.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.86
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[propan-2-yl-[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]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[propan-2-yl-[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]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 67774971) is 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[propan-2-yl-[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]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[propan-2-yl-[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]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[propan-2-yl-[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]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine is COc1ccc(CNc2ncnc3c2ccn3[C@@H]2O[C@H](CN(C(C)C)C3CC(CCc4nc5ccc(OC(F)(F)F)cc5[nH]4)C3)[C@H]3OC(C)(C)O[C@@H]32)c(OC)c1.

What is the InChIKey of 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[propan-2-yl-[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]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is WMIRKXJFEIVVQU-BYNZVJEJSA-N. The full InChI is InChI=1S/C40H48F3N7O6/c1-22(2)50(25-15-23(16-25)7-12-33-47-29-11-10-27(17-30(29)48-33)54-40(41,42)43)20-32-34-35(56-39(3,4)55-34)38(53-32)49-14-13-28-36(45-21-46-37(28)49)44-19-24-8-9-26(51-5)18-31(24)52-6/h8-11,13-14,17-18,21-23,25,32,34-35,38H,7,12,15-16,19-20H2,1-6H3,(H,47,48)(H,44,45,46)/t23?,25?,32-,34-,35+,38-/m1/s1.

What are the key properties of 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[propan-2-yl-[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]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine?

7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[propan-2-yl-[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]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 779.86 g/mol, XLogP of 7.37, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[propan-2-yl-[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]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 67774971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).