2-[4-chloro-6-[4-(3,3-dimethylbutanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide

C24H33ClN6O2S — CID 4015112

About 2-[4-chloro-6-[4-(3,3-dimethylbutanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide

2-[4-chloro-6-[4-(3,3-dimethylbutanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide (PubChem CID 4015112) has the molecular formula C24H33ClN6O2S and a molecular weight of 505.09 g/mol. Its IUPAC name is 2-[4-chloro-6-[4-(3,3-dimethylbutanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-6-[4-(3,3-dimethylbutanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide
• PubChem CID: 4015112
• Molecular Formula: C24H33ClN6O2S
• Molecular Weight: 505.09 g/mol
• Exact Mass: 504.21
• IUPAC Name: 2-[4-chloro-6-[4-(3,3-dimethylbutanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide
• SMILES: CC1CN(c2cc(Cl)nc(SCC(=O)NCCc3ccccn3)n2)CCN1C(=O)CC(C)(C)C
• InChI: InChI=1S/C24H33ClN6O2S/c1-17-15-30(11-12-31(17)22(33)14-24(2,3)4)20-13-19(25)28-23(29-20)34-16-21(32)27-10-8-18-7-5-6-9-26-18/h5-7,9,13,17H,8,10-12,14-16H2,1-4H3,(H,27,32)
• InChIKey: TUZRXMWMOOZZBA-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 91.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.09
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[4-(3,3-dimethylbutanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide?

The IUPAC name of 2-[4-chloro-6-[4-(3,3-dimethylbutanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide (CID 4015112) is 2-[4-chloro-6-[4-(3,3-dimethylbutanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide.

What is the SMILES notation for 2-[4-chloro-6-[4-(3,3-dimethylbutanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide?

The canonical SMILES for 2-[4-chloro-6-[4-(3,3-dimethylbutanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide is CC1CN(c2cc(Cl)nc(SCC(=O)NCCc3ccccn3)n2)CCN1C(=O)CC(C)(C)C.

What is the InChIKey of 2-[4-chloro-6-[4-(3,3-dimethylbutanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide?

The InChIKey is TUZRXMWMOOZZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN6O2S/c1-17-15-30(11-12-31(17)22(33)14-24(2,3)4)20-13-19(25)28-23(29-20)34-16-21(32)27-10-8-18-7-5-6-9-26-18/h5-7,9,13,17H,8,10-12,14-16H2,1-4H3,(H,27,32).

What are the key properties of 2-[4-chloro-6-[4-(3,3-dimethylbutanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide?

2-[4-chloro-6-[4-(3,3-dimethylbutanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide has a molecular weight of 505.09 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-6-[4-(3,3-dimethylbutanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide is sourced from PubChem (CID 4015112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).