methyl (Z)-2-[2-[6-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate

C28H29N5O5 — CID 178189151

About methyl (Z)-2-[2-[6-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate

methyl (Z)-2-[2-[6-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate (PubChem CID 178189151) has the molecular formula C28H29N5O5 and a molecular weight of 515.57 g/mol. Its IUPAC name is methyl (Z)-2-[2-[6-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate.

Molecular Properties

• Compound Name: methyl (Z)-2-[2-[6-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
• PubChem CID: 178189151
• Molecular Formula: C28H29N5O5
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.22
• IUPAC Name: methyl (Z)-2-[2-[6-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
• SMILES: CO/C=C(\C(=O)OC)c1ccccc1Oc1cc(N2CCN(CCOc3ccccc3C#N)CC2)ncn1
• InChI: InChI=1S/C28H29N5O5/c1-35-19-23(28(34)36-2)22-8-4-6-10-25(22)38-27-17-26(30-20-31-27)33-13-11-32(12-14-33)15-16-37-24-9-5-3-7-21(24)18-29/h3-10,17,19-20H,11-16H2,1-2H3/b23-19-
• InChIKey: UYYVQUZBWKPFII-NMWGTECJSA-N
• XLogP: 3.50
• TPSA: 110.04 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[2-[6-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate?

The IUPAC name of methyl (Z)-2-[2-[6-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate (CID 178189151) is methyl (Z)-2-[2-[6-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate.

What is the SMILES notation for methyl (Z)-2-[2-[6-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate?

The canonical SMILES for methyl (Z)-2-[2-[6-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate is CO/C=C(\C(=O)OC)c1ccccc1Oc1cc(N2CCN(CCOc3ccccc3C#N)CC2)ncn1.

What is the InChIKey of methyl (Z)-2-[2-[6-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate?

The InChIKey is UYYVQUZBWKPFII-NMWGTECJSA-N. The full InChI is InChI=1S/C28H29N5O5/c1-35-19-23(28(34)36-2)22-8-4-6-10-25(22)38-27-17-26(30-20-31-27)33-13-11-32(12-14-33)15-16-37-24-9-5-3-7-21(24)18-29/h3-10,17,19-20H,11-16H2,1-2H3/b23-19-.

What are the key properties of methyl (Z)-2-[2-[6-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate?

methyl (Z)-2-[2-[6-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate has a molecular weight of 515.57 g/mol, XLogP of 3.50, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-2-[2-[6-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 178189151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).