4-[[(E)-but-2-enoyl]amino]-N-[3-[[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]phenyl]benzamide

C30H36N8O3 — CID 164942141

About 4-[[(E)-but-2-enoyl]amino]-N-[3-[[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]phenyl]benzamide

4-[[(E)-but-2-enoyl]amino]-N-[3-[[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]phenyl]benzamide (PubChem CID 164942141) has the molecular formula C30H36N8O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is 4-[[(E)-but-2-enoyl]amino]-N-[3-[[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[[(E)-but-2-enoyl]amino]-N-[3-[[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]phenyl]benzamide
• PubChem CID: 164942141
• Molecular Formula: C30H36N8O3
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.29
• IUPAC Name: 4-[[(E)-but-2-enoyl]amino]-N-[3-[[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]phenyl]benzamide
• SMILES: C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3n[nH]c4c3CN(C(=O)N3CCN(C)CC3)C4(C)C)c2)cc1
• InChI: InChI=1S/C30H36N8O3/c1-5-7-25(39)31-21-12-10-20(11-13-21)28(40)33-23-9-6-8-22(18-23)32-27-24-19-38(30(2,3)26(24)34-35-27)29(41)37-16-14-36(4)15-17-37/h5-13,18H,14-17,19H2,1-4H3,(H,31,39)(H,33,40)(H2,32,34,35)/b7-5+
• InChIKey: PEAFNVQCCBVUAW-FNORWQNLSA-N
• XLogP: 4.34
• TPSA: 125.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-but-2-enoyl]amino]-N-[3-[[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]phenyl]benzamide?

The IUPAC name of 4-[[(E)-but-2-enoyl]amino]-N-[3-[[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]phenyl]benzamide (CID 164942141) is 4-[[(E)-but-2-enoyl]amino]-N-[3-[[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]phenyl]benzamide.

What is the SMILES notation for 4-[[(E)-but-2-enoyl]amino]-N-[3-[[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]phenyl]benzamide?

The canonical SMILES for 4-[[(E)-but-2-enoyl]amino]-N-[3-[[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]phenyl]benzamide is C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3n[nH]c4c3CN(C(=O)N3CCN(C)CC3)C4(C)C)c2)cc1.

What is the InChIKey of 4-[[(E)-but-2-enoyl]amino]-N-[3-[[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]phenyl]benzamide?

The InChIKey is PEAFNVQCCBVUAW-FNORWQNLSA-N. The full InChI is InChI=1S/C30H36N8O3/c1-5-7-25(39)31-21-12-10-20(11-13-21)28(40)33-23-9-6-8-22(18-23)32-27-24-19-38(30(2,3)26(24)34-35-27)29(41)37-16-14-36(4)15-17-37/h5-13,18H,14-17,19H2,1-4H3,(H,31,39)(H,33,40)(H2,32,34,35)/b7-5+.

What are the key properties of 4-[[(E)-but-2-enoyl]amino]-N-[3-[[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]phenyl]benzamide?

4-[[(E)-but-2-enoyl]amino]-N-[3-[[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]phenyl]benzamide has a molecular weight of 556.67 g/mol, XLogP of 4.34, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(E)-but-2-enoyl]amino]-N-[3-[[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]phenyl]benzamide is sourced from PubChem (CID 164942141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).