2-[4-chloro-6-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide

C27H34Cl3N5O2S — CID 42662747

About 2-[4-chloro-6-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide

2-[4-chloro-6-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide (PubChem CID 42662747) has the molecular formula C27H34Cl3N5O2S and a molecular weight of 599.03 g/mol. Its IUPAC name is 2-[4-chloro-6-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-6-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
• PubChem CID: 42662747
• Molecular Formula: C27H34Cl3N5O2S
• Molecular Weight: 599.03 g/mol
• Exact Mass: 597.15
• IUPAC Name: 2-[4-chloro-6-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
• SMILES: CC1CN(c2cc(Cl)nc(SCC(=O)NCCc3ccc(Cl)cc3Cl)n2)CCN1C(=O)CCC1CCCC1
• InChI: InChI=1S/C27H34Cl3N5O2S/c1-18-16-34(12-13-35(18)26(37)9-6-19-4-2-3-5-19)24-15-23(30)32-27(33-24)38-17-25(36)31-11-10-20-7-8-21(28)14-22(20)29/h7-8,14-15,18-19H,2-6,9-13,16-17H2,1H3,(H,31,36)
• InChIKey: ZTBQVTPYYKHLBT-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.03
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[4-chloro-6-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide (CID 42662747) is 2-[4-chloro-6-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide.

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

The canonical SMILES for 2-[4-chloro-6-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide is CC1CN(c2cc(Cl)nc(SCC(=O)NCCc3ccc(Cl)cc3Cl)n2)CCN1C(=O)CCC1CCCC1.

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

The InChIKey is ZTBQVTPYYKHLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl3N5O2S/c1-18-16-34(12-13-35(18)26(37)9-6-19-4-2-3-5-19)24-15-23(30)32-27(33-24)38-17-25(36)31-11-10-20-7-8-21(28)14-22(20)29/h7-8,14-15,18-19H,2-6,9-13,16-17H2,1H3,(H,31,36).

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

2-[4-chloro-6-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide has a molecular weight of 599.03 g/mol, XLogP of 5.90, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-6-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide is sourced from PubChem (CID 42662747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).