tert-butyl 4-[4-[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]pyrazol-1-yl]piperidine-1-carboxylate

C32H41N10O3+ — CID 139580919

About tert-butyl 4-[4-[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 139580919) has the molecular formula C32H41N10O3+ and a molecular weight of 613.75 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 139580919
• Molecular Formula: C32H41N10O3+
• Molecular Weight: 613.75 g/mol
• Exact Mass: 613.34
• IUPAC Name: tert-butyl 4-[4-[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CCn1c(CNC(=O)c2nc3cc[nH]c3nc2N)[n+](CC)c2ccc(-c3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)cc21
• InChI: InChI=1S/C32H40N10O3/c1-6-40-24-9-8-20(21-17-36-42(19-21)22-11-14-39(15-12-22)31(44)45-32(3,4)5)16-25(24)41(7-2)26(40)18-35-30(43)27-28(33)38-29-23(37-27)10-13-34-29/h8-10,13,16-17,19,22H,6-7,11-12,14-15,18H2,1-5H3,(H3-,33,34,35,37,38,43)/p+1
• InChIKey: YLALMIZTMNSMLT-UHFFFAOYSA-O
• XLogP: 4.19
• TPSA: 152.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.75
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 139580919) is tert-butyl 4-[4-[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]pyrazol-1-yl]piperidine-1-carboxylate is CCn1c(CNC(=O)c2nc3cc[nH]c3nc2N)[n+](CC)c2ccc(-c3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)cc21.

What is the InChIKey of tert-butyl 4-[4-[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is YLALMIZTMNSMLT-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H40N10O3/c1-6-40-24-9-8-20(21-17-36-42(19-21)22-11-14-39(15-12-22)31(44)45-32(3,4)5)16-25(24)41(7-2)26(40)18-35-30(43)27-28(33)38-29-23(37-27)10-13-34-29/h8-10,13,16-17,19,22H,6-7,11-12,14-15,18H2,1-5H3,(H3-,33,34,35,37,38,43)/p+1.

What are the key properties of tert-butyl 4-[4-[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 613.75 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 139580919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).