4-[2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide

C31H38N6O2 — CID 146274836

About 4-[2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide

4-[2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide (PubChem CID 146274836) has the molecular formula C31H38N6O2 and a molecular weight of 526.69 g/mol. Its IUPAC name is 4-[2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
• PubChem CID: 146274836
• Molecular Formula: C31H38N6O2
• Molecular Weight: 526.69 g/mol
• Exact Mass: 526.31
• IUPAC Name: 4-[2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
• SMILES: Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N(C)CC(C)(C)O)cc4)c3n2)cc(C)c1N1CCN(C)CC1
• InChI: InChI=1S/C31H38N6O2/c1-20-15-24(16-21(2)28(20)37-13-11-35(5)12-14-37)26-18-33-29-27(34-26)25(17-32-29)22-7-9-23(10-8-22)30(38)36(6)19-31(3,4)39/h7-10,15-18,39H,11-14,19H2,1-6H3,(H,32,33)
• InChIKey: SURNVKVYBWYHBA-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 88.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.69
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide?

The IUPAC name of 4-[2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide (CID 146274836) is 4-[2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide.

What is the SMILES notation for 4-[2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide?

The canonical SMILES for 4-[2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide is Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N(C)CC(C)(C)O)cc4)c3n2)cc(C)c1N1CCN(C)CC1.

What is the InChIKey of 4-[2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide?

The InChIKey is SURNVKVYBWYHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O2/c1-20-15-24(16-21(2)28(20)37-13-11-35(5)12-14-37)26-18-33-29-27(34-26)25(17-32-29)22-7-9-23(10-8-22)30(38)36(6)19-31(3,4)39/h7-10,15-18,39H,11-14,19H2,1-6H3,(H,32,33).

What are the key properties of 4-[2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide?

4-[2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide has a molecular weight of 526.69 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide is sourced from PubChem (CID 146274836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).