7-[(4R,6R,6aR)-6-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]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

C41H49ClF3N7O4 — CID 118281282

About 7-[(4R,6R,6aR)-6-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]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-[(4R,6R,6aR)-6-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]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 118281282) has the molecular formula C41H49ClF3N7O4 and a molecular weight of 796.33 g/mol. Its IUPAC name is 7-[(4R,6R,6aR)-6-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]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-[(4R,6R,6aR)-6-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]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: 118281282
• Molecular Formula: C41H49ClF3N7O4
• Molecular Weight: 796.33 g/mol
• Exact Mass: 795.35
• IUPAC Name: 7-[(4R,6R,6aR)-6-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]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](CN(C(C)C)C3CC(CCc4nc5cc(Cl)c(C(F)(F)F)cc5[nH]4)C3)[C@H]3OC(C)(C)OC23)c(OC)c1
• InChI: InChI=1S/C41H49ClF3N7O4/c1-22(2)52(26-13-23(14-26)7-10-35-49-31-17-29(41(43,44)45)30(42)18-32(31)50-35)20-25-15-33(37-36(25)55-40(3,4)56-37)51-12-11-28-38(47-21-48-39(28)51)46-19-24-8-9-27(53-5)16-34(24)54-6/h8-9,11-12,16-18,21-23,25-26,33,36-37H,7,10,13-15,19-20H2,1-6H3,(H,49,50)(H,46,47,48)/t23?,25-,26?,33-,36-,37?/m1/s1
• InChIKey: JKAKAIMPPQLGGD-GDZNPROCSA-N
• XLogP: 8.81
• TPSA: 111.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.33
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[(4R,6R,6aR)-6-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]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-[(4R,6R,6aR)-6-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]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 118281282) is 7-[(4R,6R,6aR)-6-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]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-[(4R,6R,6aR)-6-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]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-[(4R,6R,6aR)-6-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]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](CN(C(C)C)C3CC(CCc4nc5cc(Cl)c(C(F)(F)F)cc5[nH]4)C3)[C@H]3OC(C)(C)OC23)c(OC)c1.

What is the InChIKey of 7-[(4R,6R,6aR)-6-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]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 JKAKAIMPPQLGGD-GDZNPROCSA-N. The full InChI is InChI=1S/C41H49ClF3N7O4/c1-22(2)52(26-13-23(14-26)7-10-35-49-31-17-29(41(43,44)45)30(42)18-32(31)50-35)20-25-15-33(37-36(25)55-40(3,4)56-37)51-12-11-28-38(47-21-48-39(28)51)46-19-24-8-9-27(53-5)16-34(24)54-6/h8-9,11-12,16-18,21-23,25-26,33,36-37H,7,10,13-15,19-20H2,1-6H3,(H,49,50)(H,46,47,48)/t23?,25-,26?,33-,36-,37?/m1/s1.

What are the key properties of 7-[(4R,6R,6aR)-6-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]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-[(4R,6R,6aR)-6-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]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 796.33 g/mol, XLogP of 8.81, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4R,6R,6aR)-6-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]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 118281282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).