3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide

C29H35ClN6OS — CID 42766259

About 3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide

3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 42766259) has the molecular formula C29H35ClN6OS and a molecular weight of 551.16 g/mol. Its IUPAC name is 3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

• Compound Name: 3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
• PubChem CID: 42766259
• Molecular Formula: C29H35ClN6OS
• Molecular Weight: 551.16 g/mol
• Exact Mass: 550.23
• IUPAC Name: 3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
• SMILES: Cc1ccccc1N1CCN(c2cc(Cl)nc(SCc3cccc(C(=O)NCCN4CCCC4)c3)n2)CC1
• InChI: InChI=1S/C29H35ClN6OS/c1-22-7-2-3-10-25(22)35-15-17-36(18-16-35)27-20-26(30)32-29(33-27)38-21-23-8-6-9-24(19-23)28(37)31-11-14-34-12-4-5-13-34/h2-3,6-10,19-20H,4-5,11-18,21H2,1H3,(H,31,37)
• InChIKey: HIHSTWCWQWCJEW-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 64.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.16
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?

The IUPAC name of 3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 42766259) is 3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide.

What is the SMILES notation for 3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?

The canonical SMILES for 3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide is Cc1ccccc1N1CCN(c2cc(Cl)nc(SCc3cccc(C(=O)NCCN4CCCC4)c3)n2)CC1.

What is the InChIKey of 3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?

The InChIKey is HIHSTWCWQWCJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN6OS/c1-22-7-2-3-10-25(22)35-15-17-36(18-16-35)27-20-26(30)32-29(33-27)38-21-23-8-6-9-24(19-23)28(37)31-11-14-34-12-4-5-13-34/h2-3,6-10,19-20H,4-5,11-18,21H2,1H3,(H,31,37).

What are the key properties of 3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?

3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 551.16 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 42766259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).