N-(1-chloroethyl)-2-[4-[4-[[4-[4-(2-chloro-3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]acetamide

C29H34Cl2N6O3S — CID 142145470

About N-(1-chloroethyl)-2-[4-[4-[[4-[4-(2-chloro-3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]acetamide

N-(1-chloroethyl)-2-[4-[4-[[4-[4-(2-chloro-3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]acetamide (PubChem CID 142145470) has the molecular formula C29H34Cl2N6O3S and a molecular weight of 617.60 g/mol. Its IUPAC name is N-(1-chloroethyl)-2-[4-[4-[[4-[4-(2-chloro-3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(1-chloroethyl)-2-[4-[4-[[4-[4-(2-chloro-3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]acetamide
• PubChem CID: 142145470
• Molecular Formula: C29H34Cl2N6O3S
• Molecular Weight: 617.60 g/mol
• Exact Mass: 616.18
• IUPAC Name: N-(1-chloroethyl)-2-[4-[4-[[4-[4-(2-chloro-3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]acetamide
• SMILES: CC(Cl)NC(=O)CN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(SCC(C)(Cl)CO)cc4)n3)cc2)CC1
• InChI: InChI=1S/C29H34Cl2N6O3S/c1-20(30)33-26(39)17-36-13-15-37(16-14-36)27(40)22-3-7-23(8-4-22)34-28-32-12-11-25(35-28)21-5-9-24(10-6-21)41-19-29(2,31)18-38/h3-12,20,38H,13-19H2,1-2H3,(H,33,39)(H,32,34,35)
• InChIKey: SWTFYQCZSYWGHD-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 110.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.60
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-chloroethyl)-2-[4-[4-[[4-[4-(2-chloro-3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]acetamide?

The IUPAC name of N-(1-chloroethyl)-2-[4-[4-[[4-[4-(2-chloro-3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]acetamide (CID 142145470) is N-(1-chloroethyl)-2-[4-[4-[[4-[4-(2-chloro-3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]acetamide.

What is the SMILES notation for N-(1-chloroethyl)-2-[4-[4-[[4-[4-(2-chloro-3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]acetamide?

The canonical SMILES for N-(1-chloroethyl)-2-[4-[4-[[4-[4-(2-chloro-3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]acetamide is CC(Cl)NC(=O)CN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(SCC(C)(Cl)CO)cc4)n3)cc2)CC1.

What is the InChIKey of N-(1-chloroethyl)-2-[4-[4-[[4-[4-(2-chloro-3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]acetamide?

The InChIKey is SWTFYQCZSYWGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2N6O3S/c1-20(30)33-26(39)17-36-13-15-37(16-14-36)27(40)22-3-7-23(8-4-22)34-28-32-12-11-25(35-28)21-5-9-24(10-6-21)41-19-29(2,31)18-38/h3-12,20,38H,13-19H2,1-2H3,(H,33,39)(H,32,34,35).

What are the key properties of N-(1-chloroethyl)-2-[4-[4-[[4-[4-(2-chloro-3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]acetamide?

N-(1-chloroethyl)-2-[4-[4-[[4-[4-(2-chloro-3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]acetamide has a molecular weight of 617.60 g/mol, XLogP of 4.43, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-chloroethyl)-2-[4-[4-[[4-[4-(2-chloro-3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 142145470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).