3-amino-N-[[1,3-diethyl-5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide

C27H33N10O+ — CID 139580782

About 3-amino-N-[[1,3-diethyl-5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide

3-amino-N-[[1,3-diethyl-5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide (PubChem CID 139580782) has the molecular formula C27H33N10O+ and a molecular weight of 513.63 g/mol. Its IUPAC name is 3-amino-N-[[1,3-diethyl-5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[[1,3-diethyl-5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
• PubChem CID: 139580782
• Molecular Formula: C27H33N10O+
• Molecular Weight: 513.63 g/mol
• Exact Mass: 513.28
• IUPAC Name: 3-amino-N-[[1,3-diethyl-5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
• SMILES: CCn1c(CNC(=O)c2nc3cc[nH]c3nc2N)[n+](CC)c2ccc(-c3cnn(C4CCNCC4)c3)cc21
• InChI: InChI=1S/C27H32N10O/c1-3-35-21-6-5-17(18-14-32-37(16-18)19-7-10-29-11-8-19)13-22(21)36(4-2)23(35)15-31-27(38)24-25(28)34-26-20(33-24)9-12-30-26/h5-6,9,12-14,16,19,29H,3-4,7-8,10-11,15H2,1-2H3,(H3-,28,30,31,33,34,38)/p+1
• InChIKey: KDKLSOYZULBXSW-UHFFFAOYSA-O
• XLogP: 2.54
• TPSA: 135.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.63
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[1,3-diethyl-5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?

The IUPAC name of 3-amino-N-[[1,3-diethyl-5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide (CID 139580782) is 3-amino-N-[[1,3-diethyl-5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[[1,3-diethyl-5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-N-[[1,3-diethyl-5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide is CCn1c(CNC(=O)c2nc3cc[nH]c3nc2N)[n+](CC)c2ccc(-c3cnn(C4CCNCC4)c3)cc21.

What is the InChIKey of 3-amino-N-[[1,3-diethyl-5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?

The InChIKey is KDKLSOYZULBXSW-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H32N10O/c1-3-35-21-6-5-17(18-14-32-37(16-18)19-7-10-29-11-8-19)13-22(21)36(4-2)23(35)15-31-27(38)24-25(28)34-26-20(33-24)9-12-30-26/h5-6,9,12-14,16,19,29H,3-4,7-8,10-11,15H2,1-2H3,(H3-,28,30,31,33,34,38)/p+1.

What are the key properties of 3-amino-N-[[1,3-diethyl-5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?

3-amino-N-[[1,3-diethyl-5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide has a molecular weight of 513.63 g/mol, XLogP of 2.54, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[[1,3-diethyl-5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide is sourced from PubChem (CID 139580782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).