tert-butyl 4-[4-[2-[[(3-amino-6-bromopyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]pyrazol-1-yl]piperidine-1-carboxylate

About tert-butyl 4-[4-[2-[[(3-amino-6-bromopyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[2-[[(3-amino-6-bromopyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 139346353) has the molecular formula C30H39BrN9O3+ and a molecular weight of 653.61 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-[[(3-amino-6-bromopyrazine-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-6-bromopyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID	139346353
Molecular Formula	C30H39BrN9O3+
Molecular Weight	653.61 g/mol
Exact Mass	652.24
IUPAC Name	tert-butyl 4-[4-[2-[[(3-amino-6-bromopyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILES	CCn1c(CNC(=O)c2nc(Br)cnc2N)[n+](CC)c2ccc(-c3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)cc21
InChI	InChI=1S/C30H38BrN9O3/c1-6-38-22-9-8-19(20-15-35-40(18-20)21-10-12-37(13-11-21)29(42)43-30(3,4)5)14-23(22)39(7-2)25(38)17-34-28(41)26-27(32)33-16-24(31)36-26/h8-9,14-16,18,21H,6-7,10-13,17H2,1-5H3,(H2-,32,33,34,41)/p+1
InChIKey	GAUBDWKVDUGEFK-UHFFFAOYSA-O
XLogP	4.47
TPSA	137.07 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.61
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-[[(3-amino-6-bromopyrazine-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-6-bromopyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 139346353) is tert-butyl 4-[4-[2-[[(3-amino-6-bromopyrazine-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-6-bromopyrazine-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-6-bromopyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]pyrazol-1-yl]piperidine-1-carboxylate is CCn1c(CNC(=O)c2nc(Br)cnc2N)[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-6-bromopyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is GAUBDWKVDUGEFK-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H38BrN9O3/c1-6-38-22-9-8-19(20-15-35-40(18-20)21-10-12-37(13-11-21)29(42)43-30(3,4)5)14-23(22)39(7-2)25(38)17-34-28(41)26-27(32)33-16-24(31)36-26/h8-9,14-16,18,21H,6-7,10-13,17H2,1-5H3,(H2-,32,33,34,41)/p+1.

What are the key properties of tert-butyl 4-[4-[2-[[(3-amino-6-bromopyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[2-[[(3-amino-6-bromopyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 653.61 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[2-[[(3-amino-6-bromopyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 139346353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).