4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide

C36H38N8O2 — CID 147941118

About 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide

4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide (PubChem CID 147941118) has the molecular formula C36H38N8O2 and a molecular weight of 614.75 g/mol. Its IUPAC name is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide.

Molecular Properties

• Compound Name: 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide
• PubChem CID: 147941118
• Molecular Formula: C36H38N8O2
• Molecular Weight: 614.75 g/mol
• Exact Mass: 614.31
• IUPAC Name: 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide
• SMILES: CN(C)C/C=C/C(=O)Nc1ccc(C(=O)NC2CCCC(Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)C2)cc1
• InChI: InChI=1S/C36H38N8O2/c1-43(2)22-9-15-32(45)38-27-18-16-26(17-19-27)35(46)39-28-12-8-13-29(24-28)40-36-37-21-20-30(41-36)33-31-14-6-7-23-44(31)42-34(33)25-10-4-3-5-11-25/h3-7,9-11,14-21,23,28-29H,8,12-13,22,24H2,1-2H3,(H,38,45)(H,39,46)(H,37,40,41)/b15-9+
• InChIKey: ILTRIOQDZUXVFP-OQLLNIDSSA-N
• XLogP: 5.67
• TPSA: 116.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.75
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide?

The IUPAC name of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide (CID 147941118) is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide.

What is the SMILES notation for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide?

The canonical SMILES for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide is CN(C)C/C=C/C(=O)Nc1ccc(C(=O)NC2CCCC(Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)C2)cc1.

What is the InChIKey of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide?

The InChIKey is ILTRIOQDZUXVFP-OQLLNIDSSA-N. The full InChI is InChI=1S/C36H38N8O2/c1-43(2)22-9-15-32(45)38-27-18-16-26(17-19-27)35(46)39-28-12-8-13-29(24-28)40-36-37-21-20-30(41-36)33-31-14-6-7-23-44(31)42-34(33)25-10-4-3-5-11-25/h3-7,9-11,14-21,23,28-29H,8,12-13,22,24H2,1-2H3,(H,38,45)(H,39,46)(H,37,40,41)/b15-9+.

What are the key properties of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide?

4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide has a molecular weight of 614.75 g/mol, XLogP of 5.67, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide is sourced from PubChem (CID 147941118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).