N-[6-[5-[[2-[[5-[(2,2-dimethyloxan-4-yl)methylamino]-3-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide

C43H59N14O4+ — CID 123540162

About N-[6-[5-[[2-[[5-[(2,2-dimethyloxan-4-yl)methylamino]-3-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide

N-[6-[5-[[2-[[5-[(2,2-dimethyloxan-4-yl)methylamino]-3-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 123540162) has the molecular formula C43H59N14O4+ and a molecular weight of 836.04 g/mol. Its IUPAC name is N-[6-[5-[[2-[[5-[(2,2-dimethyloxan-4-yl)methylamino]-3-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[6-[5-[[2-[[5-[(2,2-dimethyloxan-4-yl)methylamino]-3-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide
• PubChem CID: 123540162
• Molecular Formula: C43H59N14O4+
• Molecular Weight: 836.04 g/mol
• Exact Mass: 835.48
• IUPAC Name: N-[6-[5-[[2-[[5-[(2,2-dimethyloxan-4-yl)methylamino]-3-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide
• SMILES: CC1(C)CC(CNc2cc(-c3cc(NC(=O)C4CCNC4)ncn3)n[n+](CC3(C)CC(CNc4cnnc(-c5cc(NC(=O)C6CCCNC6)ncn5)c4)CCO3)c2)CCO1
• InChI: InChI=1S/C43H58N14O4/c1-42(2)17-28(7-11-60-42)19-47-33-14-37(35-16-39(51-27-49-35)54-41(59)31-6-10-45-22-31)56-57(24-33)25-43(3)18-29(8-12-61-43)20-46-32-13-36(55-52-23-32)34-15-38(50-26-48-34)53-40(58)30-5-4-9-44-21-30/h13-16,23-24,26-31,44-45H,4-12,17-22,25H2,1-3H3,(H3-,46,47,48,49,50,51,53,54,55,56,58,59)/p+1
• InChIKey: BLHMANYRKRETJL-UHFFFAOYSA-O
• XLogP: 3.47
• TPSA: 218.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.04
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[5-[[2-[[5-[(2,2-dimethyloxan-4-yl)methylamino]-3-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide?

The IUPAC name of N-[6-[5-[[2-[[5-[(2,2-dimethyloxan-4-yl)methylamino]-3-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide (CID 123540162) is N-[6-[5-[[2-[[5-[(2,2-dimethyloxan-4-yl)methylamino]-3-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide.

What is the SMILES notation for N-[6-[5-[[2-[[5-[(2,2-dimethyloxan-4-yl)methylamino]-3-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide?

The canonical SMILES for N-[6-[5-[[2-[[5-[(2,2-dimethyloxan-4-yl)methylamino]-3-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide is CC1(C)CC(CNc2cc(-c3cc(NC(=O)C4CCNC4)ncn3)n[n+](CC3(C)CC(CNc4cnnc(-c5cc(NC(=O)C6CCCNC6)ncn5)c4)CCO3)c2)CCO1.

What is the InChIKey of N-[6-[5-[[2-[[5-[(2,2-dimethyloxan-4-yl)methylamino]-3-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide?

The InChIKey is BLHMANYRKRETJL-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H58N14O4/c1-42(2)17-28(7-11-60-42)19-47-33-14-37(35-16-39(51-27-49-35)54-41(59)31-6-10-45-22-31)56-57(24-33)25-43(3)18-29(8-12-61-43)20-46-32-13-36(55-52-23-32)34-15-38(50-26-48-34)53-40(58)30-5-4-9-44-21-30/h13-16,23-24,26-31,44-45H,4-12,17-22,25H2,1-3H3,(H3-,46,47,48,49,50,51,53,54,55,56,58,59)/p+1.

What are the key properties of N-[6-[5-[[2-[[5-[(2,2-dimethyloxan-4-yl)methylamino]-3-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide?

N-[6-[5-[[2-[[5-[(2,2-dimethyloxan-4-yl)methylamino]-3-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 836.04 g/mol, XLogP of 3.47, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[5-[[2-[[5-[(2,2-dimethyloxan-4-yl)methylamino]-3-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 123540162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).