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

C43H59N14O4+ — CID 123635559

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

N-[4-[6-[[2-[[3-[(2,2-dimethyloxan-4-yl)methylamino]-5-[2-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrazin-2-yl]pyrimidin-2-yl]piperidine-3-carboxamide (PubChem CID 123635559) has the molecular formula C43H59N14O4+ and a molecular weight of 836.04 g/mol. Its IUPAC name is N-[4-[6-[[2-[[3-[(2,2-dimethyloxan-4-yl)methylamino]-5-[2-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrazin-2-yl]pyrimidin-2-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[6-[[2-[[3-[(2,2-dimethyloxan-4-yl)methylamino]-5-[2-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrazin-2-yl]pyrimidin-2-yl]piperidine-3-carboxamide
• PubChem CID: 123635559
• Molecular Formula: C43H59N14O4+
• Molecular Weight: 836.04 g/mol
• Exact Mass: 835.48
• IUPAC Name: N-[4-[6-[[2-[[3-[(2,2-dimethyloxan-4-yl)methylamino]-5-[2-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrazin-2-yl]pyrimidin-2-yl]piperidine-3-carboxamide
• SMILES: CC1(C)CC(CNc2c[n+](CC3(C)CC(CNc4cncc(-c5ccnc(NC(=O)C6CCCNC6)n5)n4)CCO3)cc(-c3ccnc(NC(=O)C4CCNC4)n3)n2)CCO1
• InChI: InChI=1S/C43H58N14O4/c1-42(2)17-28(9-15-60-42)19-50-37-26-57(25-35(52-37)33-8-14-48-41(54-33)56-39(59)31-6-12-45-22-31)27-43(3)18-29(10-16-61-43)20-49-36-24-46-23-34(51-36)32-7-13-47-40(53-32)55-38(58)30-5-4-11-44-21-30/h7-8,13-14,23-26,28-31,44-45H,4-6,9-12,15-22,27H2,1-3H3,(H3-,47,48,49,50,51,52,53,54,55,56,58,59)/p+1
• InChIKey: GORAYSINEHTPNT-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-[4-[6-[[2-[[3-[(2,2-dimethyloxan-4-yl)methylamino]-5-[2-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrazin-2-yl]pyrimidin-2-yl]piperidine-3-carboxamide?

The IUPAC name of N-[4-[6-[[2-[[3-[(2,2-dimethyloxan-4-yl)methylamino]-5-[2-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrazin-2-yl]pyrimidin-2-yl]piperidine-3-carboxamide (CID 123635559) is N-[4-[6-[[2-[[3-[(2,2-dimethyloxan-4-yl)methylamino]-5-[2-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrazin-2-yl]pyrimidin-2-yl]piperidine-3-carboxamide.

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

The canonical SMILES for N-[4-[6-[[2-[[3-[(2,2-dimethyloxan-4-yl)methylamino]-5-[2-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrazin-2-yl]pyrimidin-2-yl]piperidine-3-carboxamide is CC1(C)CC(CNc2c[n+](CC3(C)CC(CNc4cncc(-c5ccnc(NC(=O)C6CCCNC6)n5)n4)CCO3)cc(-c3ccnc(NC(=O)C4CCNC4)n3)n2)CCO1.

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

The InChIKey is GORAYSINEHTPNT-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H58N14O4/c1-42(2)17-28(9-15-60-42)19-50-37-26-57(25-35(52-37)33-8-14-48-41(54-33)56-39(59)31-6-12-45-22-31)27-43(3)18-29(10-16-61-43)20-49-36-24-46-23-34(51-36)32-7-13-47-40(53-32)55-38(58)30-5-4-11-44-21-30/h7-8,13-14,23-26,28-31,44-45H,4-6,9-12,15-22,27H2,1-3H3,(H3-,47,48,49,50,51,52,53,54,55,56,58,59)/p+1.

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

N-[4-[6-[[2-[[3-[(2,2-dimethyloxan-4-yl)methylamino]-5-[2-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrazin-2-yl]pyrimidin-2-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-[4-[6-[[2-[[3-[(2,2-dimethyloxan-4-yl)methylamino]-5-[2-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrazin-2-yl]pyrimidin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 123635559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).