7-[(6aS)-2,2-dimethyl-4-[[methyl-[3-[2-[5-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-6aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine

C39H46F3N7O4 — CID 67816543

About 7-[(6aS)-2,2-dimethyl-4-[[methyl-[3-[2-[5-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-6aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine

7-[(6aS)-2,2-dimethyl-4-[[methyl-[3-[2-[5-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-6aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 67816543) has the molecular formula C39H46F3N7O4 and a molecular weight of 733.84 g/mol. Its IUPAC name is 7-[(6aS)-2,2-dimethyl-4-[[methyl-[3-[2-[5-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-6aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-[(6aS)-2,2-dimethyl-4-[[methyl-[3-[2-[5-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-6aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 67816543
• Molecular Formula: C39H46F3N7O4
• Molecular Weight: 733.84 g/mol
• Exact Mass: 733.36
• IUPAC Name: 7-[(6aS)-2,2-dimethyl-4-[[methyl-[3-[2-[5-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-6aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: COc1ccc(CNc2ncnc3c2ccn3C2=CC(CN(C)C3CC(CCC4NC5C=CC(C(F)(F)F)=CC5N4)C3)=C3OC(C)(C)O[C@@H]23)c(OC)c1
• InChI: InChI=1S/C39H46F3N7O4/c1-38(2)52-34-24(20-48(3)26-14-22(15-26)6-11-33-46-29-10-8-25(39(40,41)42)17-30(29)47-33)16-31(35(34)53-38)49-13-12-28-36(44-21-45-37(28)49)43-19-23-7-9-27(50-4)18-32(23)51-5/h7-10,12-13,16-18,21-22,26,29-30,33,35,46-47H,6,11,14-15,19-20H2,1-5H3,(H,43,44,45)/t22?,26?,29?,30?,33?,35-/m0/s1
• InChIKey: PRZZLRLZBKLXJK-PMDXTULUSA-N
• XLogP: 6.13
• TPSA: 106.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	733.84
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 7-[(6aS)-2,2-dimethyl-4-[[methyl-[3-[2-[5-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-6aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 7-[(6aS)-2,2-dimethyl-4-[[methyl-[3-[2-[5-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-6aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 67816543) is 7-[(6aS)-2,2-dimethyl-4-[[methyl-[3-[2-[5-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-6aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 7-[(6aS)-2,2-dimethyl-4-[[methyl-[3-[2-[5-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-6aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 7-[(6aS)-2,2-dimethyl-4-[[methyl-[3-[2-[5-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-6aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine is COc1ccc(CNc2ncnc3c2ccn3C2=CC(CN(C)C3CC(CCC4NC5C=CC(C(F)(F)F)=CC5N4)C3)=C3OC(C)(C)O[C@@H]23)c(OC)c1.

What is the InChIKey of 7-[(6aS)-2,2-dimethyl-4-[[methyl-[3-[2-[5-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-6aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is PRZZLRLZBKLXJK-PMDXTULUSA-N. The full InChI is InChI=1S/C39H46F3N7O4/c1-38(2)52-34-24(20-48(3)26-14-22(15-26)6-11-33-46-29-10-8-25(39(40,41)42)17-30(29)47-33)16-31(35(34)53-38)49-13-12-28-36(44-21-45-37(28)49)43-19-23-7-9-27(50-4)18-32(23)51-5/h7-10,12-13,16-18,21-22,26,29-30,33,35,46-47H,6,11,14-15,19-20H2,1-5H3,(H,43,44,45)/t22?,26?,29?,30?,33?,35-/m0/s1.

What are the key properties of 7-[(6aS)-2,2-dimethyl-4-[[methyl-[3-[2-[5-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-6aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine?

7-[(6aS)-2,2-dimethyl-4-[[methyl-[3-[2-[5-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-6aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 733.84 g/mol, XLogP of 6.13, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(6aS)-2,2-dimethyl-4-[[methyl-[3-[2-[5-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-6aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 67816543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).