5-(5-cyano-2-ethenyl-4-pyridinyl)-6-cyclopropyl-2-[4-(2-methoxyacetyl)-3-propan-2-ylpiperazin-1-yl]pyridine-3-carbonitrile

C27H30N6O2 — CID 89288200

About 5-(5-cyano-2-ethenyl-4-pyridinyl)-6-cyclopropyl-2-[4-(2-methoxyacetyl)-3-propan-2-ylpiperazin-1-yl]pyridine-3-carbonitrile

5-(5-cyano-2-ethenyl-4-pyridinyl)-6-cyclopropyl-2-[4-(2-methoxyacetyl)-3-propan-2-ylpiperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 89288200) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 5-(5-cyano-2-ethenyl-4-pyridinyl)-6-cyclopropyl-2-[4-(2-methoxyacetyl)-3-propan-2-ylpiperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-(5-cyano-2-ethenyl-4-pyridinyl)-6-cyclopropyl-2-[4-(2-methoxyacetyl)-3-propan-2-ylpiperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 89288200
• Molecular Formula: C27H30N6O2
• Molecular Weight: 470.58 g/mol
• Exact Mass: 470.24
• IUPAC Name: 5-(5-cyano-2-ethenyl-4-pyridinyl)-6-cyclopropyl-2-[4-(2-methoxyacetyl)-3-propan-2-ylpiperazin-1-yl]pyridine-3-carbonitrile
• SMILES: C=Cc1cc(-c2cc(C#N)c(N3CCN(C(=O)COC)C(C(C)C)C3)nc2C2CC2)c(C#N)cn1
• InChI: InChI=1S/C27H30N6O2/c1-5-21-11-22(20(13-29)14-30-21)23-10-19(12-28)27(31-26(23)18-6-7-18)32-8-9-33(25(34)16-35-4)24(15-32)17(2)3/h5,10-11,14,17-18,24H,1,6-9,15-16H2,2-4H3
• InChIKey: LTNLSUNINIYWEN-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 106.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.58
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(5-cyano-2-ethenyl-4-pyridinyl)-6-cyclopropyl-2-[4-(2-methoxyacetyl)-3-propan-2-ylpiperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 5-(5-cyano-2-ethenyl-4-pyridinyl)-6-cyclopropyl-2-[4-(2-methoxyacetyl)-3-propan-2-ylpiperazin-1-yl]pyridine-3-carbonitrile (CID 89288200) is 5-(5-cyano-2-ethenyl-4-pyridinyl)-6-cyclopropyl-2-[4-(2-methoxyacetyl)-3-propan-2-ylpiperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-(5-cyano-2-ethenyl-4-pyridinyl)-6-cyclopropyl-2-[4-(2-methoxyacetyl)-3-propan-2-ylpiperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 5-(5-cyano-2-ethenyl-4-pyridinyl)-6-cyclopropyl-2-[4-(2-methoxyacetyl)-3-propan-2-ylpiperazin-1-yl]pyridine-3-carbonitrile is C=Cc1cc(-c2cc(C#N)c(N3CCN(C(=O)COC)C(C(C)C)C3)nc2C2CC2)c(C#N)cn1.

What is the InChIKey of 5-(5-cyano-2-ethenyl-4-pyridinyl)-6-cyclopropyl-2-[4-(2-methoxyacetyl)-3-propan-2-ylpiperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is LTNLSUNINIYWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-5-21-11-22(20(13-29)14-30-21)23-10-19(12-28)27(31-26(23)18-6-7-18)32-8-9-33(25(34)16-35-4)24(15-32)17(2)3/h5,10-11,14,17-18,24H,1,6-9,15-16H2,2-4H3.

What are the key properties of 5-(5-cyano-2-ethenyl-4-pyridinyl)-6-cyclopropyl-2-[4-(2-methoxyacetyl)-3-propan-2-ylpiperazin-1-yl]pyridine-3-carbonitrile?

5-(5-cyano-2-ethenyl-4-pyridinyl)-6-cyclopropyl-2-[4-(2-methoxyacetyl)-3-propan-2-ylpiperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 470.58 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-cyano-2-ethenyl-4-pyridinyl)-6-cyclopropyl-2-[4-(2-methoxyacetyl)-3-propan-2-ylpiperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 89288200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).