N-[2-[[2-(4-chlorophenyl)-6-[4-[3-(3-cyanophenyl)prop-2-enoyl]piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide

C28H28ClN7O2 — CID 68538547

About N-[2-[[2-(4-chlorophenyl)-6-[4-[3-(3-cyanophenyl)prop-2-enoyl]piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[2-(4-chlorophenyl)-6-[4-[3-(3-cyanophenyl)prop-2-enoyl]piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 68538547) has the molecular formula C28H28ClN7O2 and a molecular weight of 530.03 g/mol. Its IUPAC name is N-[2-[[2-(4-chlorophenyl)-6-[4-[3-(3-cyanophenyl)prop-2-enoyl]piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[2-(4-chlorophenyl)-6-[4-[3-(3-cyanophenyl)prop-2-enoyl]piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide
• PubChem CID: 68538547
• Molecular Formula: C28H28ClN7O2
• Molecular Weight: 530.03 g/mol
• Exact Mass: 529.20
• IUPAC Name: N-[2-[[2-(4-chlorophenyl)-6-[4-[3-(3-cyanophenyl)prop-2-enoyl]piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide
• SMILES: CC(=O)NCCNc1cc(N2CCN(C(=O)C=Cc3cccc(C#N)c3)CC2)nc(-c2ccc(Cl)cc2)n1
• InChI: InChI=1S/C28H28ClN7O2/c1-20(37)31-11-12-32-25-18-26(34-28(33-25)23-6-8-24(29)9-7-23)35-13-15-36(16-14-35)27(38)10-5-21-3-2-4-22(17-21)19-30/h2-10,17-18H,11-16H2,1H3,(H,31,37)(H,32,33,34)
• InChIKey: YCQYKRWQDAOAGO-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 114.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.03
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(4-chlorophenyl)-6-[4-[3-(3-cyanophenyl)prop-2-enoyl]piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide?

The IUPAC name of N-[2-[[2-(4-chlorophenyl)-6-[4-[3-(3-cyanophenyl)prop-2-enoyl]piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide (CID 68538547) is N-[2-[[2-(4-chlorophenyl)-6-[4-[3-(3-cyanophenyl)prop-2-enoyl]piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide.

What is the SMILES notation for N-[2-[[2-(4-chlorophenyl)-6-[4-[3-(3-cyanophenyl)prop-2-enoyl]piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide?

The canonical SMILES for N-[2-[[2-(4-chlorophenyl)-6-[4-[3-(3-cyanophenyl)prop-2-enoyl]piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1cc(N2CCN(C(=O)C=Cc3cccc(C#N)c3)CC2)nc(-c2ccc(Cl)cc2)n1.

What is the InChIKey of N-[2-[[2-(4-chlorophenyl)-6-[4-[3-(3-cyanophenyl)prop-2-enoyl]piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide?

The InChIKey is YCQYKRWQDAOAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN7O2/c1-20(37)31-11-12-32-25-18-26(34-28(33-25)23-6-8-24(29)9-7-23)35-13-15-36(16-14-35)27(38)10-5-21-3-2-4-22(17-21)19-30/h2-10,17-18H,11-16H2,1H3,(H,31,37)(H,32,33,34).

What are the key properties of N-[2-[[2-(4-chlorophenyl)-6-[4-[3-(3-cyanophenyl)prop-2-enoyl]piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide?

N-[2-[[2-(4-chlorophenyl)-6-[4-[3-(3-cyanophenyl)prop-2-enoyl]piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 530.03 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-(4-chlorophenyl)-6-[4-[3-(3-cyanophenyl)prop-2-enoyl]piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 68538547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).