N-cyclopropyl-7-[6-[[4-[5,6-dichloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C38H55Cl2N7O3Si — CID 77360934

About N-cyclopropyl-7-[6-[[4-[5,6-dichloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine

N-cyclopropyl-7-[6-[[4-[5,6-dichloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 77360934) has the molecular formula C38H55Cl2N7O3Si and a molecular weight of 756.90 g/mol. Its IUPAC name is N-cyclopropyl-7-[6-[[4-[5,6-dichloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-cyclopropyl-7-[6-[[4-[5,6-dichloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 77360934
• Molecular Formula: C38H55Cl2N7O3Si
• Molecular Weight: 756.90 g/mol
• Exact Mass: 755.35
• IUPAC Name: N-cyclopropyl-7-[6-[[4-[5,6-dichloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: CC(C)N(CCCCc1nc2cc(Cl)c(Cl)cc2n1COCC[Si](C)(C)C)CC1CC(n2ccc3c(NC4CC4)ncnc32)C2OC(C)(C)OC12
• InChI: InChI=1S/C38H55Cl2N7O3Si/c1-24(2)45(14-9-8-10-33-44-30-19-28(39)29(40)20-31(30)47(33)23-48-16-17-51(5,6)7)21-25-18-32(35-34(25)49-38(3,4)50-35)46-15-13-27-36(43-26-11-12-26)41-22-42-37(27)46/h13,15,19-20,22,24-26,32,34-35H,8-12,14,16-18,21,23H2,1-7H3,(H,41,42,43)
• InChIKey: HWMZXCGDSUQRGX-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 91.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.90
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-7-[6-[[4-[5,6-dichloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of N-cyclopropyl-7-[6-[[4-[5,6-dichloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 77360934) is N-cyclopropyl-7-[6-[[4-[5,6-dichloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-cyclopropyl-7-[6-[[4-[5,6-dichloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for N-cyclopropyl-7-[6-[[4-[5,6-dichloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine is CC(C)N(CCCCc1nc2cc(Cl)c(Cl)cc2n1COCC[Si](C)(C)C)CC1CC(n2ccc3c(NC4CC4)ncnc32)C2OC(C)(C)OC12.

What is the InChIKey of N-cyclopropyl-7-[6-[[4-[5,6-dichloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is HWMZXCGDSUQRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55Cl2N7O3Si/c1-24(2)45(14-9-8-10-33-44-30-19-28(39)29(40)20-31(30)47(33)23-48-16-17-51(5,6)7)21-25-18-32(35-34(25)49-38(3,4)50-35)46-15-13-27-36(43-26-11-12-26)41-22-42-37(27)46/h13,15,19-20,22,24-26,32,34-35H,8-12,14,16-18,21,23H2,1-7H3,(H,41,42,43).

What are the key properties of N-cyclopropyl-7-[6-[[4-[5,6-dichloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?

N-cyclopropyl-7-[6-[[4-[5,6-dichloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 756.90 g/mol, XLogP of 8.79, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-7-[6-[[4-[5,6-dichloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 77360934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).