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

C38H43ClF3N7O4 — CID 67773728

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

7-[(3aS,4R,6R,6aR)-6-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 67773728) has the molecular formula C38H43ClF3N7O4 and a molecular weight of 754.25 g/mol. Its IUPAC name is 7-[(3aS,4R,6R,6aR)-6-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-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,4R,6R,6aR)-6-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 67773728
• Molecular Formula: C38H43ClF3N7O4
• Molecular Weight: 754.25 g/mol
• Exact Mass: 753.30
• IUPAC Name: 7-[(3aS,4R,6R,6aR)-6-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: COc1ccc(CNc2ncnc3c2ccn3[C@@H]2C[C@H](CNC3CC(CCc4nc5cc(Cl)c(C(F)(F)F)cc5[nH]4)C3)[C@H]3OC(C)(C)O[C@H]32)c(OC)c1
• InChI: InChI=1S/C38H43ClF3N7O4/c1-37(2)52-33-22(18-43-23-11-20(12-23)5-8-32-47-28-15-26(38(40,41)42)27(39)16-29(28)48-32)13-30(34(33)53-37)49-10-9-25-35(45-19-46-36(25)49)44-17-21-6-7-24(50-3)14-31(21)51-4/h6-7,9-10,14-16,19-20,22-23,30,33-34,43H,5,8,11-13,17-18H2,1-4H3,(H,47,48)(H,44,45,46)/t20?,22-,23?,30-,33-,34+/m1/s1
• InChIKey: QODNKOKFCRHDSD-GKWVISPXSA-N
• XLogP: 7.69
• TPSA: 120.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.25
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,4R,6R,6aR)-6-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-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,4R,6R,6aR)-6-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 67773728) is 7-[(3aS,4R,6R,6aR)-6-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-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,4R,6R,6aR)-6-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-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,4R,6R,6aR)-6-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine is COc1ccc(CNc2ncnc3c2ccn3[C@@H]2C[C@H](CNC3CC(CCc4nc5cc(Cl)c(C(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)-6-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is QODNKOKFCRHDSD-GKWVISPXSA-N. The full InChI is InChI=1S/C38H43ClF3N7O4/c1-37(2)52-33-22(18-43-23-11-20(12-23)5-8-32-47-28-15-26(38(40,41)42)27(39)16-29(28)48-32)13-30(34(33)53-37)49-10-9-25-35(45-19-46-36(25)49)44-17-21-6-7-24(50-3)14-31(21)51-4/h6-7,9-10,14-16,19-20,22-23,30,33-34,43H,5,8,11-13,17-18H2,1-4H3,(H,47,48)(H,44,45,46)/t20?,22-,23?,30-,33-,34+/m1/s1.

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

7-[(3aS,4R,6R,6aR)-6-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-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 754.25 g/mol, XLogP of 7.69, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3aS,4R,6R,6aR)-6-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-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 67773728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).