2,2-dimethylpropyl 2-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]acetate

C36H47N7O3 — CID 162484745

About 2,2-dimethylpropyl 2-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]acetate

2,2-dimethylpropyl 2-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]acetate (PubChem CID 162484745) has the molecular formula C36H47N7O3 and a molecular weight of 625.82 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]acetate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl 2-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]acetate
• PubChem CID: 162484745
• Molecular Formula: C36H47N7O3
• Molecular Weight: 625.82 g/mol
• Exact Mass: 625.37
• IUPAC Name: 2,2-dimethylpropyl 2-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]acetate
• SMILES: COc1ncc(-c2cnc(C(C(=O)OCC(C)(C)C)C3CCC(Cc4ncc(C(C)(C)C)c(C5=NCC=C5C)n4)CC3)cn2)cn1
• InChI: InChI=1S/C36H47N7O3/c1-22-13-14-37-31(22)32-26(36(5,6)7)18-40-29(43-32)15-23-9-11-24(12-10-23)30(33(44)46-21-35(2,3)4)28-20-38-27(19-39-28)25-16-41-34(45-8)42-17-25/h13,16-20,23-24,30H,9-12,14-15,21H2,1-8H3
• InChIKey: SRMCROZCWSTVNY-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 125.23 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.82
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]acetate?

The IUPAC name of 2,2-dimethylpropyl 2-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]acetate (CID 162484745) is 2,2-dimethylpropyl 2-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]acetate.

What is the SMILES notation for 2,2-dimethylpropyl 2-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]acetate?

The canonical SMILES for 2,2-dimethylpropyl 2-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]acetate is COc1ncc(-c2cnc(C(C(=O)OCC(C)(C)C)C3CCC(Cc4ncc(C(C)(C)C)c(C5=NCC=C5C)n4)CC3)cn2)cn1.

What is the InChIKey of 2,2-dimethylpropyl 2-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]acetate?

The InChIKey is SRMCROZCWSTVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N7O3/c1-22-13-14-37-31(22)32-26(36(5,6)7)18-40-29(43-32)15-23-9-11-24(12-10-23)30(33(44)46-21-35(2,3)4)28-20-38-27(19-39-28)25-16-41-34(45-8)42-17-25/h13,16-20,23-24,30H,9-12,14-15,21H2,1-8H3.

What are the key properties of 2,2-dimethylpropyl 2-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]acetate?

2,2-dimethylpropyl 2-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]acetate has a molecular weight of 625.82 g/mol, XLogP of 6.50, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl 2-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]acetate is sourced from PubChem (CID 162484745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).