6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(2-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

C29H37N7O2 — CID 24947513

About 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(2-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(2-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 24947513) has the molecular formula C29H37N7O2 and a molecular weight of 515.66 g/mol. Its IUPAC name is 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(2-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(2-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
• PubChem CID: 24947513
• Molecular Formula: C29H37N7O2
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.30
• IUPAC Name: 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(2-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
• SMILES: CC(C)c1ccccc1NC(=O)N1Cc2c(NC(=O)c3ccc(N4CCN(C)CC4)cc3)n[nH]c2C1(C)C
• InChI: InChI=1S/C29H37N7O2/c1-19(2)22-8-6-7-9-24(22)30-28(38)36-18-23-25(29(36,3)4)32-33-26(23)31-27(37)20-10-12-21(13-11-20)35-16-14-34(5)15-17-35/h6-13,19H,14-18H2,1-5H3,(H,30,38)(H2,31,32,33,37)
• InChIKey: BELIGDUYDFVBHK-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 96.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(2-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

The IUPAC name of 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(2-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (CID 24947513) is 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(2-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

What is the SMILES notation for 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(2-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

The canonical SMILES for 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(2-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is CC(C)c1ccccc1NC(=O)N1Cc2c(NC(=O)c3ccc(N4CCN(C)CC4)cc3)n[nH]c2C1(C)C.

What is the InChIKey of 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(2-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

The InChIKey is BELIGDUYDFVBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O2/c1-19(2)22-8-6-7-9-24(22)30-28(38)36-18-23-25(29(36,3)4)32-33-26(23)31-27(37)20-10-12-21(13-11-20)35-16-14-34(5)15-17-35/h6-13,19H,14-18H2,1-5H3,(H,30,38)(H2,31,32,33,37).

What are the key properties of 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(2-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(2-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 515.66 g/mol, XLogP of 4.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(2-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 24947513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).