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

C32H42N6O4S — CID 168986178

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

7-[2-[ethyl(methyl)amino]pyrimidin-5-yl]-2-(1-ethylpiperidin-4-yl)-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 168986178) has the molecular formula C32H42N6O4S and a molecular weight of 606.79 g/mol. Its IUPAC name is 7-[2-[ethyl(methyl)amino]pyrimidin-5-yl]-2-(1-ethylpiperidin-4-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: 7-[2-[ethyl(methyl)amino]pyrimidin-5-yl]-2-(1-ethylpiperidin-4-yl)-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 168986178
• Molecular Formula: C32H42N6O4S
• Molecular Weight: 606.79 g/mol
• Exact Mass: 606.30
• IUPAC Name: 7-[2-[ethyl(methyl)amino]pyrimidin-5-yl]-2-(1-ethylpiperidin-4-yl)-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
• SMILES: CCN1CCC(C2(C)Oc3c(-c4cnc(N(C)CC)nc4)cc(C(=O)NCc4c(SC)cc(C)[nH]c4=O)c(C)c3O2)CC1
• InChI: InChI=1S/C32H42N6O4S/c1-8-37(6)31-34-16-21(17-35-31)24-15-23(29(39)33-18-25-26(43-7)14-19(3)36-30(25)40)20(4)27-28(24)42-32(5,41-27)22-10-12-38(9-2)13-11-22/h14-17,22H,8-13,18H2,1-7H3,(H,33,39)(H,36,40)
• InChIKey: GSOFKFGVTRJYGL-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 112.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.79
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[2-[ethyl(methyl)amino]pyrimidin-5-yl]-2-(1-ethylpiperidin-4-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 7-[2-[ethyl(methyl)amino]pyrimidin-5-yl]-2-(1-ethylpiperidin-4-yl)-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (CID 168986178) is 7-[2-[ethyl(methyl)amino]pyrimidin-5-yl]-2-(1-ethylpiperidin-4-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 7-[2-[ethyl(methyl)amino]pyrimidin-5-yl]-2-(1-ethylpiperidin-4-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 7-[2-[ethyl(methyl)amino]pyrimidin-5-yl]-2-(1-ethylpiperidin-4-yl)-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide is CCN1CCC(C2(C)Oc3c(-c4cnc(N(C)CC)nc4)cc(C(=O)NCc4c(SC)cc(C)[nH]c4=O)c(C)c3O2)CC1.

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

The InChIKey is GSOFKFGVTRJYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O4S/c1-8-37(6)31-34-16-21(17-35-31)24-15-23(29(39)33-18-25-26(43-7)14-19(3)36-30(25)40)20(4)27-28(24)42-32(5,41-27)22-10-12-38(9-2)13-11-22/h14-17,22H,8-13,18H2,1-7H3,(H,33,39)(H,36,40).

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

7-[2-[ethyl(methyl)amino]pyrimidin-5-yl]-2-(1-ethylpiperidin-4-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 606.79 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[ethyl(methyl)amino]pyrimidin-5-yl]-2-(1-ethylpiperidin-4-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 168986178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).