4-(4-methylpiperazin-1-yl)-N-[5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide

C23H27N7O2S — CID 71718344

About 4-(4-methylpiperazin-1-yl)-N-[5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide

4-(4-methylpiperazin-1-yl)-N-[5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide (PubChem CID 71718344) has the molecular formula C23H27N7O2S and a molecular weight of 465.58 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-N-[5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-(4-methylpiperazin-1-yl)-N-[5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
• PubChem CID: 71718344
• Molecular Formula: C23H27N7O2S
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.19
• IUPAC Name: 4-(4-methylpiperazin-1-yl)-N-[5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
• SMILES: Cc1nc(CC(=O)N2Cc3[nH]nc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)c3C2)cs1
• InChI: InChI=1S/C23H27N7O2S/c1-15-24-17(14-33-15)11-21(31)30-12-19-20(13-30)26-27-22(19)25-23(32)16-3-5-18(6-4-16)29-9-7-28(2)8-10-29/h3-6,14H,7-13H2,1-2H3,(H2,25,26,27,32)
• InChIKey: QMMOCHBTZKNJIO-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 97.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-N-[5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?

The IUPAC name of 4-(4-methylpiperazin-1-yl)-N-[5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide (CID 71718344) is 4-(4-methylpiperazin-1-yl)-N-[5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide.

What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-N-[5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?

The canonical SMILES for 4-(4-methylpiperazin-1-yl)-N-[5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide is Cc1nc(CC(=O)N2Cc3[nH]nc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)c3C2)cs1.

What is the InChIKey of 4-(4-methylpiperazin-1-yl)-N-[5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?

The InChIKey is QMMOCHBTZKNJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2S/c1-15-24-17(14-33-15)11-21(31)30-12-19-20(13-30)26-27-22(19)25-23(32)16-3-5-18(6-4-16)29-9-7-28(2)8-10-29/h3-6,14H,7-13H2,1-2H3,(H2,25,26,27,32).

What are the key properties of 4-(4-methylpiperazin-1-yl)-N-[5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?

4-(4-methylpiperazin-1-yl)-N-[5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide has a molecular weight of 465.58 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methylpiperazin-1-yl)-N-[5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide is sourced from PubChem (CID 71718344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).