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

C39H43ClF3N7O4 — CID 123475386

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

7-[(3aS,6R,6aR)-6-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 123475386) has the molecular formula C39H43ClF3N7O4 and a molecular weight of 766.27 g/mol. Its IUPAC name is 7-[(3aS,6R,6aR)-6-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-[(3aS,6R,6aR)-6-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 123475386
• Molecular Formula: C39H43ClF3N7O4
• Molecular Weight: 766.27 g/mol
• Exact Mass: 765.30
• IUPAC Name: 7-[(3aS,6R,6aR)-6-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: COc1ccc(CNc2ncnc3c2ccn3C2=C[C@H](CN(C)C3CC(CCc4nc5cc(Cl)c(C(F)(F)F)cc5[nH]4)C3)[C@H]3OC(C)(C)O[C@@H]23)c(OC)c1
• InChI: InChI=1S/C39H43ClF3N7O4/c1-38(2)53-34-23(19-49(3)24-12-21(13-24)6-9-33-47-29-16-27(39(41,42)43)28(40)17-30(29)48-33)14-31(35(34)54-38)50-11-10-26-36(45-20-46-37(26)50)44-18-22-7-8-25(51-4)15-32(22)52-5/h7-8,10-11,14-17,20-21,23-24,34-35H,6,9,12-13,18-19H2,1-5H3,(H,47,48)(H,44,45,46)/t21?,23-,24?,34-,35+/m1/s1
• InChIKey: PNTCMNIMWOZTDZ-QXMQGTONSA-N
• XLogP: 7.94
• TPSA: 111.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.27
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 7-[(3aS,6R,6aR)-6-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 123475386) is 7-[(3aS,6R,6aR)-6-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[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,6R,6aR)-6-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 7-[(3aS,6R,6aR)-6-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine is COc1ccc(CNc2ncnc3c2ccn3C2=C[C@H](CN(C)C3CC(CCc4nc5cc(Cl)c(C(F)(F)F)cc5[nH]4)C3)[C@H]3OC(C)(C)O[C@@H]23)c(OC)c1.

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

The InChIKey is PNTCMNIMWOZTDZ-QXMQGTONSA-N. The full InChI is InChI=1S/C39H43ClF3N7O4/c1-38(2)53-34-23(19-49(3)24-12-21(13-24)6-9-33-47-29-16-27(39(41,42)43)28(40)17-30(29)48-33)14-31(35(34)54-38)50-11-10-26-36(45-20-46-37(26)50)44-18-22-7-8-25(51-4)15-32(22)52-5/h7-8,10-11,14-17,20-21,23-24,34-35H,6,9,12-13,18-19H2,1-5H3,(H,47,48)(H,44,45,46)/t21?,23-,24?,34-,35+/m1/s1.

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

7-[(3aS,6R,6aR)-6-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 766.27 g/mol, XLogP of 7.94, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3aS,6R,6aR)-6-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 123475386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).