N-[5-[[3-cyano-7-(oxolan-3-yloxy)-8-[(2-piperidin-4-ylideneacetyl)amino]quinolin-4-yl]amino]pyrimidin-2-yl]cyclohexanecarboxamide

C32H36N8O4 — CID 146255797

About N-[5-[[3-cyano-7-(oxolan-3-yloxy)-8-[(2-piperidin-4-ylideneacetyl)amino]quinolin-4-yl]amino]pyrimidin-2-yl]cyclohexanecarboxamide

N-[5-[[3-cyano-7-(oxolan-3-yloxy)-8-[(2-piperidin-4-ylideneacetyl)amino]quinolin-4-yl]amino]pyrimidin-2-yl]cyclohexanecarboxamide (PubChem CID 146255797) has the molecular formula C32H36N8O4 and a molecular weight of 596.69 g/mol. Its IUPAC name is N-[5-[[3-cyano-7-(oxolan-3-yloxy)-8-[(2-piperidin-4-ylideneacetyl)amino]quinolin-4-yl]amino]pyrimidin-2-yl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[[3-cyano-7-(oxolan-3-yloxy)-8-[(2-piperidin-4-ylideneacetyl)amino]quinolin-4-yl]amino]pyrimidin-2-yl]cyclohexanecarboxamide
• PubChem CID: 146255797
• Molecular Formula: C32H36N8O4
• Molecular Weight: 596.69 g/mol
• Exact Mass: 596.29
• IUPAC Name: N-[5-[[3-cyano-7-(oxolan-3-yloxy)-8-[(2-piperidin-4-ylideneacetyl)amino]quinolin-4-yl]amino]pyrimidin-2-yl]cyclohexanecarboxamide
• SMILES: N#Cc1cnc2c(NC(=O)C=C3CCNCC3)c(OC3CCOC3)ccc2c1Nc1cnc(NC(=O)C2CCCCC2)nc1
• InChI: InChI=1S/C32H36N8O4/c33-15-22-16-35-29-25(28(22)38-23-17-36-32(37-18-23)40-31(42)21-4-2-1-3-5-21)6-7-26(44-24-10-13-43-19-24)30(29)39-27(41)14-20-8-11-34-12-9-20/h6-7,14,16-18,21,24,34H,1-5,8-13,19H2,(H,35,38)(H,39,41)(H,36,37,40,42)
• InChIKey: XFKQGLJNVADJAO-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 163.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.69
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-cyano-7-(oxolan-3-yloxy)-8-[(2-piperidin-4-ylideneacetyl)amino]quinolin-4-yl]amino]pyrimidin-2-yl]cyclohexanecarboxamide?

The IUPAC name of N-[5-[[3-cyano-7-(oxolan-3-yloxy)-8-[(2-piperidin-4-ylideneacetyl)amino]quinolin-4-yl]amino]pyrimidin-2-yl]cyclohexanecarboxamide (CID 146255797) is N-[5-[[3-cyano-7-(oxolan-3-yloxy)-8-[(2-piperidin-4-ylideneacetyl)amino]quinolin-4-yl]amino]pyrimidin-2-yl]cyclohexanecarboxamide.

What is the SMILES notation for N-[5-[[3-cyano-7-(oxolan-3-yloxy)-8-[(2-piperidin-4-ylideneacetyl)amino]quinolin-4-yl]amino]pyrimidin-2-yl]cyclohexanecarboxamide?

The canonical SMILES for N-[5-[[3-cyano-7-(oxolan-3-yloxy)-8-[(2-piperidin-4-ylideneacetyl)amino]quinolin-4-yl]amino]pyrimidin-2-yl]cyclohexanecarboxamide is N#Cc1cnc2c(NC(=O)C=C3CCNCC3)c(OC3CCOC3)ccc2c1Nc1cnc(NC(=O)C2CCCCC2)nc1.

What is the InChIKey of N-[5-[[3-cyano-7-(oxolan-3-yloxy)-8-[(2-piperidin-4-ylideneacetyl)amino]quinolin-4-yl]amino]pyrimidin-2-yl]cyclohexanecarboxamide?

The InChIKey is XFKQGLJNVADJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N8O4/c33-15-22-16-35-29-25(28(22)38-23-17-36-32(37-18-23)40-31(42)21-4-2-1-3-5-21)6-7-26(44-24-10-13-43-19-24)30(29)39-27(41)14-20-8-11-34-12-9-20/h6-7,14,16-18,21,24,34H,1-5,8-13,19H2,(H,35,38)(H,39,41)(H,36,37,40,42).

What are the key properties of N-[5-[[3-cyano-7-(oxolan-3-yloxy)-8-[(2-piperidin-4-ylideneacetyl)amino]quinolin-4-yl]amino]pyrimidin-2-yl]cyclohexanecarboxamide?

N-[5-[[3-cyano-7-(oxolan-3-yloxy)-8-[(2-piperidin-4-ylideneacetyl)amino]quinolin-4-yl]amino]pyrimidin-2-yl]cyclohexanecarboxamide has a molecular weight of 596.69 g/mol, XLogP of 4.57, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[3-cyano-7-(oxolan-3-yloxy)-8-[(2-piperidin-4-ylideneacetyl)amino]quinolin-4-yl]amino]pyrimidin-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 146255797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).