lithium;alumane;hydride;methyl 8-[methyl-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]amino]quinoline-6-carboxylate;8-[methyl-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]amino]quinoline-6-carboxylic acid

C45H58AlLiN12O4 — CID 160704710

About lithium;alumane;hydride;methyl 8-[methyl-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]amino]quinoline-6-carboxylate;8-[methyl-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]amino]quinoline-6-carboxylic acid

lithium;alumane;hydride;methyl 8-[methyl-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]amino]quinoline-6-carboxylate;8-[methyl-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]amino]quinoline-6-carboxylic acid (PubChem CID 160704710) has the molecular formula C45H58AlLiN12O4 and a molecular weight of 864.96 g/mol. Its IUPAC name is lithium;alumane;hydride;methyl 8-[methyl-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]amino]quinoline-6-carboxylate;8-[methyl-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]amino]quinoline-6-carboxylic acid.

Molecular Properties

• Compound Name: lithium;alumane;hydride;methyl 8-[methyl-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]amino]quinoline-6-carboxylate;8-[methyl-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]amino]quinoline-6-carboxylic acid
• PubChem CID: 160704710
• Molecular Formula: C45H58AlLiN12O4
• Molecular Weight: 864.96 g/mol
• Exact Mass: 864.47
• IUPAC Name: lithium;alumane;hydride;methyl 8-[methyl-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]amino]quinoline-6-carboxylate;8-[methyl-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]amino]quinoline-6-carboxylic acid
• SMILES: COC(=O)c1cc(N(C)Cc2cc(N3CCN(C)CC3)nc(C)n2)c2ncccc2c1.Cc1nc(CN(C)c2cc(C(=O)O)cc3cccnc23)cc(N2CCN(C)CC2)n1.[AlH3].[H-].[Li+]
• InChI: InChI=1S/C23H28N6O2.C22H26N6O2.Al.Li.4H/c1-16-25-19(14-21(26-16)29-10-8-27(2)9-11-29)15-28(3)20-13-18(23(30)31-4)12-17-6-5-7-24-22(17)20;1-15-24-18(13-20(25-15)28-9-7-26(2)8-10-28)14-27(3)19-12-17(22(29)30)11-16-5-4-6-23-21(16)19;;;;;;/h5-7,12-14H,8-11,15H2,1-4H3;4-6,11-13H,7-10,14H2,1-3H3,(H,29,30);;;;;;/q;;;+1;;;;-1
• InChIKey: QAHXEACVHFZSCU-UHFFFAOYSA-N
• XLogP: 0.86
• TPSA: 160.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.96
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of lithium;alumane;hydride;methyl 8-[methyl-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]amino]quinoline-6-carboxylate;8-[methyl-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]amino]quinoline-6-carboxylic acid?

The IUPAC name of lithium;alumane;hydride;methyl 8-[methyl-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]amino]quinoline-6-carboxylate;8-[methyl-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]amino]quinoline-6-carboxylic acid (CID 160704710) is lithium;alumane;hydride;methyl 8-[methyl-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]amino]quinoline-6-carboxylate;8-[methyl-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]amino]quinoline-6-carboxylic acid.

What is the SMILES notation for lithium;alumane;hydride;methyl 8-[methyl-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]amino]quinoline-6-carboxylate;8-[methyl-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]amino]quinoline-6-carboxylic acid?

The canonical SMILES for lithium;alumane;hydride;methyl 8-[methyl-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]amino]quinoline-6-carboxylate;8-[methyl-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]amino]quinoline-6-carboxylic acid is COC(=O)c1cc(N(C)Cc2cc(N3CCN(C)CC3)nc(C)n2)c2ncccc2c1.Cc1nc(CN(C)c2cc(C(=O)O)cc3cccnc23)cc(N2CCN(C)CC2)n1.[AlH3].[H-].[Li+].

What is the InChIKey of lithium;alumane;hydride;methyl 8-[methyl-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]amino]quinoline-6-carboxylate;8-[methyl-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]amino]quinoline-6-carboxylic acid?

The InChIKey is QAHXEACVHFZSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2.C22H26N6O2.Al.Li.4H/c1-16-25-19(14-21(26-16)29-10-8-27(2)9-11-29)15-28(3)20-13-18(23(30)31-4)12-17-6-5-7-24-22(17)20;1-15-24-18(13-20(25-15)28-9-7-26(2)8-10-28)14-27(3)19-12-17(22(29)30)11-16-5-4-6-23-21(16)19;;;;;;/h5-7,12-14H,8-11,15H2,1-4H3;4-6,11-13H,7-10,14H2,1-3H3,(H,29,30);;;;;;/q;;;+1;;;;-1.

What are the key properties of lithium;alumane;hydride;methyl 8-[methyl-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]amino]quinoline-6-carboxylate;8-[methyl-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]amino]quinoline-6-carboxylic acid?

lithium;alumane;hydride;methyl 8-[methyl-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]amino]quinoline-6-carboxylate;8-[methyl-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]amino]quinoline-6-carboxylic acid has a molecular weight of 864.96 g/mol, XLogP of 0.86, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;alumane;hydride;methyl 8-[methyl-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]amino]quinoline-6-carboxylate;8-[methyl-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]amino]quinoline-6-carboxylic acid is sourced from PubChem (CID 160704710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).