2-[4-[2-[3-[2-methyl-4-[3-[5-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]pyrazol-1-ium-1-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone

C47H48N13OS+ — CID 123384973

About 2-[4-[2-[3-[2-methyl-4-[3-[5-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]pyrazol-1-ium-1-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-[2-[3-[2-methyl-4-[3-[5-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]pyrazol-1-ium-1-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 123384973) has the molecular formula C47H48N13OS+ and a molecular weight of 843.06 g/mol. Its IUPAC name is 2-[4-[2-[3-[2-methyl-4-[3-[5-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]pyrazol-1-ium-1-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[4-[2-[3-[2-methyl-4-[3-[5-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]pyrazol-1-ium-1-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone
• PubChem CID: 123384973
• Molecular Formula: C47H48N13OS+
• Molecular Weight: 843.06 g/mol
• Exact Mass: 842.38
• IUPAC Name: 2-[4-[2-[3-[2-methyl-4-[3-[5-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]pyrazol-1-ium-1-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone
• SMILES: Cc1ncc(-c2cc(-c3ncc(-c4cnn(CC(=O)N5CCCC5)c4)cn3)cc(-[n+]3cc(-c4cccc(-c5ncc(-c6cnn(CCN7CCCCC7)c6)cn5)c4)cn3C)c2)s1
• InChI: InChI=1S/C47H48N13OS/c1-33-48-27-44(62-33)36-18-37(47-51-23-39(24-52-47)41-26-54-59(30-41)32-45(61)57-13-6-7-14-57)20-43(19-36)60-31-42(28-55(60)2)34-9-8-10-35(17-34)46-49-21-38(22-50-46)40-25-53-58(29-40)16-15-56-11-4-3-5-12-56/h8-10,17-31H,3-7,11-16,32H2,1-2H3/q+1
• InChIKey: HYBMZPLSVRJVJD-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 132.45 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.06
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-[2-methyl-4-[3-[5-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]pyrazol-1-ium-1-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone?

The IUPAC name of 2-[4-[2-[3-[2-methyl-4-[3-[5-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]pyrazol-1-ium-1-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone (CID 123384973) is 2-[4-[2-[3-[2-methyl-4-[3-[5-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]pyrazol-1-ium-1-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone.

What is the SMILES notation for 2-[4-[2-[3-[2-methyl-4-[3-[5-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]pyrazol-1-ium-1-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone?

The canonical SMILES for 2-[4-[2-[3-[2-methyl-4-[3-[5-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]pyrazol-1-ium-1-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone is Cc1ncc(-c2cc(-c3ncc(-c4cnn(CC(=O)N5CCCC5)c4)cn3)cc(-[n+]3cc(-c4cccc(-c5ncc(-c6cnn(CCN7CCCCC7)c6)cn5)c4)cn3C)c2)s1.

What is the InChIKey of 2-[4-[2-[3-[2-methyl-4-[3-[5-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]pyrazol-1-ium-1-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone?

The InChIKey is HYBMZPLSVRJVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48N13OS/c1-33-48-27-44(62-33)36-18-37(47-51-23-39(24-52-47)41-26-54-59(30-41)32-45(61)57-13-6-7-14-57)20-43(19-36)60-31-42(28-55(60)2)34-9-8-10-35(17-34)46-49-21-38(22-50-46)40-25-53-58(29-40)16-15-56-11-4-3-5-12-56/h8-10,17-31H,3-7,11-16,32H2,1-2H3/q+1.

What are the key properties of 2-[4-[2-[3-[2-methyl-4-[3-[5-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]pyrazol-1-ium-1-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone?

2-[4-[2-[3-[2-methyl-4-[3-[5-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]pyrazol-1-ium-1-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 843.06 g/mol, XLogP of 7.15, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3-[2-methyl-4-[3-[5-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]pyrazol-1-ium-1-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 123384973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).