2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-N,N-dimethyl-3-phenyl-1,6-naphthyridine-7-carboxamide;ethane;3-formyl-4-hydroxy-N-[[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methyl]benzamide

C66H59N13O4 — CID 177349725

About 2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-N,N-dimethyl-3-phenyl-1,6-naphthyridine-7-carboxamide;ethane;3-formyl-4-hydroxy-N-[[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methyl]benzamide

2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-N,N-dimethyl-3-phenyl-1,6-naphthyridine-7-carboxamide;ethane;3-formyl-4-hydroxy-N-[[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methyl]benzamide (PubChem CID 177349725) has the molecular formula C66H59N13O4 and a molecular weight of 1098.28 g/mol. Its IUPAC name is 2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-N,N-dimethyl-3-phenyl-1,6-naphthyridine-7-carboxamide;ethane;3-formyl-4-hydroxy-N-[[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-N,N-dimethyl-3-phenyl-1,6-naphthyridine-7-carboxamide;ethane;3-formyl-4-hydroxy-N-[[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methyl]benzamide
• PubChem CID: 177349725
• Molecular Formula: C66H59N13O4
• Molecular Weight: 1098.28 g/mol
• Exact Mass: 1097.48
• IUPAC Name: 2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-N,N-dimethyl-3-phenyl-1,6-naphthyridine-7-carboxamide;ethane;3-formyl-4-hydroxy-N-[[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methyl]benzamide
• SMILES: CC.CN(C)C(=O)c1cc2nc(-c3ccc(CN4CCC(Nc5ccnc(C#N)n5)CC4)cc3)c(-c3ccccc3)cc2cn1.O=Cc1cc(C(=O)NCc2ccc(-c3[nH]c4cc5ncnc5cc4nc3-c3ccccc3)cc2)ccc1O
• InChI: InChI=1S/C34H32N8O.C30H21N5O3.C2H6/c1-41(2)34(43)30-19-29-26(21-37-30)18-28(24-6-4-3-5-7-24)33(39-29)25-10-8-23(9-11-25)22-42-16-13-27(14-17-42)38-31-12-15-36-32(20-35)40-31;36-16-22-12-21(10-11-27(22)37)30(38)31-15-18-6-8-20(9-7-18)29-28(19-4-2-1-3-5-19)34-25-13-23-24(33-17-32-23)14-26(25)35-29;1-2/h3-12,15,18-19,21,27H,13-14,16-17,22H2,1-2H3,(H,36,38,40);1-14,16-17,35,37H,15H2,(H,31,38);1-2H3
• InChIKey: BVKSLQPZIMGQQK-UHFFFAOYSA-N
• XLogP: 11.72
• TPSA: 231.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.28
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-N,N-dimethyl-3-phenyl-1,6-naphthyridine-7-carboxamide;ethane;3-formyl-4-hydroxy-N-[[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methyl]benzamide?

The IUPAC name of 2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-N,N-dimethyl-3-phenyl-1,6-naphthyridine-7-carboxamide;ethane;3-formyl-4-hydroxy-N-[[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methyl]benzamide (CID 177349725) is 2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-N,N-dimethyl-3-phenyl-1,6-naphthyridine-7-carboxamide;ethane;3-formyl-4-hydroxy-N-[[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methyl]benzamide.

What is the SMILES notation for 2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-N,N-dimethyl-3-phenyl-1,6-naphthyridine-7-carboxamide;ethane;3-formyl-4-hydroxy-N-[[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methyl]benzamide?

The canonical SMILES for 2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-N,N-dimethyl-3-phenyl-1,6-naphthyridine-7-carboxamide;ethane;3-formyl-4-hydroxy-N-[[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methyl]benzamide is CC.CN(C)C(=O)c1cc2nc(-c3ccc(CN4CCC(Nc5ccnc(C#N)n5)CC4)cc3)c(-c3ccccc3)cc2cn1.O=Cc1cc(C(=O)NCc2ccc(-c3[nH]c4cc5ncnc5cc4nc3-c3ccccc3)cc2)ccc1O.

What is the InChIKey of 2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-N,N-dimethyl-3-phenyl-1,6-naphthyridine-7-carboxamide;ethane;3-formyl-4-hydroxy-N-[[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methyl]benzamide?

The InChIKey is BVKSLQPZIMGQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N8O.C30H21N5O3.C2H6/c1-41(2)34(43)30-19-29-26(21-37-30)18-28(24-6-4-3-5-7-24)33(39-29)25-10-8-23(9-11-25)22-42-16-13-27(14-17-42)38-31-12-15-36-32(20-35)40-31;36-16-22-12-21(10-11-27(22)37)30(38)31-15-18-6-8-20(9-7-18)29-28(19-4-2-1-3-5-19)34-25-13-23-24(33-17-32-23)14-26(25)35-29;1-2/h3-12,15,18-19,21,27H,13-14,16-17,22H2,1-2H3,(H,36,38,40);1-14,16-17,35,37H,15H2,(H,31,38);1-2H3.

What are the key properties of 2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-N,N-dimethyl-3-phenyl-1,6-naphthyridine-7-carboxamide;ethane;3-formyl-4-hydroxy-N-[[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methyl]benzamide?

2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-N,N-dimethyl-3-phenyl-1,6-naphthyridine-7-carboxamide;ethane;3-formyl-4-hydroxy-N-[[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methyl]benzamide has a molecular weight of 1098.28 g/mol, XLogP of 11.72, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-N,N-dimethyl-3-phenyl-1,6-naphthyridine-7-carboxamide;ethane;3-formyl-4-hydroxy-N-[[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 177349725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).