ethyl 2-[4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidin-1-yl]acetate

C31H31N5O3 — CID 164615324

About ethyl 2-[4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidin-1-yl]acetate

ethyl 2-[4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidin-1-yl]acetate (PubChem CID 164615324) has the molecular formula C31H31N5O3 and a molecular weight of 521.62 g/mol. Its IUPAC name is ethyl 2-[4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidin-1-yl]acetate
• PubChem CID: 164615324
• Molecular Formula: C31H31N5O3
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.24
• IUPAC Name: ethyl 2-[4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidin-1-yl]acetate
• SMILES: CCOC(=O)CN1CCC(=CC#Cc2cc(C)c(Oc3ccnc(Nc4ccc(C#N)cc4)n3)c(C)c2)CC1
• InChI: InChI=1S/C31H31N5O3/c1-4-38-29(37)21-36-16-13-24(14-17-36)6-5-7-26-18-22(2)30(23(3)19-26)39-28-12-15-33-31(35-28)34-27-10-8-25(20-32)9-11-27/h6,8-12,15,18-19H,4,13-14,16-17,21H2,1-3H3,(H,33,34,35)
• InChIKey: ZMEMUQWEFGABJT-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 100.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidin-1-yl]acetate?

The IUPAC name of ethyl 2-[4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidin-1-yl]acetate (CID 164615324) is ethyl 2-[4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidin-1-yl]acetate.

What is the SMILES notation for ethyl 2-[4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidin-1-yl]acetate?

The canonical SMILES for ethyl 2-[4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidin-1-yl]acetate is CCOC(=O)CN1CCC(=CC#Cc2cc(C)c(Oc3ccnc(Nc4ccc(C#N)cc4)n3)c(C)c2)CC1.

What is the InChIKey of ethyl 2-[4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidin-1-yl]acetate?

The InChIKey is ZMEMUQWEFGABJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O3/c1-4-38-29(37)21-36-16-13-24(14-17-36)6-5-7-26-18-22(2)30(23(3)19-26)39-28-12-15-33-31(35-28)34-27-10-8-25(20-32)9-11-27/h6,8-12,15,18-19H,4,13-14,16-17,21H2,1-3H3,(H,33,34,35).

What are the key properties of ethyl 2-[4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidin-1-yl]acetate?

ethyl 2-[4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidin-1-yl]acetate has a molecular weight of 521.62 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidin-1-yl]acetate is sourced from PubChem (CID 164615324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).