2-[4-(dimethylamino)cyclohexyl]-7-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide

C36H48N6O5S — CID 170006530

About 2-[4-(dimethylamino)cyclohexyl]-7-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide

2-[4-(dimethylamino)cyclohexyl]-7-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 170006530) has the molecular formula C36H48N6O5S and a molecular weight of 676.88 g/mol. Its IUPAC name is 2-[4-(dimethylamino)cyclohexyl]-7-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(dimethylamino)cyclohexyl]-7-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 170006530
• Molecular Formula: C36H48N6O5S
• Molecular Weight: 676.88 g/mol
• Exact Mass: 676.34
• IUPAC Name: 2-[4-(dimethylamino)cyclohexyl]-7-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
• SMILES: CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2cnc(N3CC(C)OC(C)C3)nc2)c2c(c1C)OC(C)(C1CCC(N(C)C)CC1)O2
• InChI: InChI=1S/C36H48N6O5S/c1-20-13-30(48-8)29(34(44)40-20)17-37-33(43)27-14-28(24-15-38-35(39-16-24)42-18-21(2)45-22(3)19-42)32-31(23(27)4)46-36(5,47-32)25-9-11-26(12-10-25)41(6)7/h13-16,21-22,25-26H,9-12,17-19H2,1-8H3,(H,37,43)(H,40,44)
• InChIKey: IBKJSLUIKQMMPO-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 121.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.88
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)cyclohexyl]-7-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of 2-[4-(dimethylamino)cyclohexyl]-7-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (CID 170006530) is 2-[4-(dimethylamino)cyclohexyl]-7-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for 2-[4-(dimethylamino)cyclohexyl]-7-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for 2-[4-(dimethylamino)cyclohexyl]-7-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide is CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2cnc(N3CC(C)OC(C)C3)nc2)c2c(c1C)OC(C)(C1CCC(N(C)C)CC1)O2.

What is the InChIKey of 2-[4-(dimethylamino)cyclohexyl]-7-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is IBKJSLUIKQMMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N6O5S/c1-20-13-30(48-8)29(34(44)40-20)17-37-33(43)27-14-28(24-15-38-35(39-16-24)42-18-21(2)45-22(3)19-42)32-31(23(27)4)46-36(5,47-32)25-9-11-26(12-10-25)41(6)7/h13-16,21-22,25-26H,9-12,17-19H2,1-8H3,(H,37,43)(H,40,44).

What are the key properties of 2-[4-(dimethylamino)cyclohexyl]-7-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?

2-[4-(dimethylamino)cyclohexyl]-7-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 676.88 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(dimethylamino)cyclohexyl]-7-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 170006530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).