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

C29H36Cl2N8O3 — CID 24946264

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

N-(2,6-dichlorophenyl)-3-[[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 24946264) has the molecular formula C29H36Cl2N8O3 and a molecular weight of 615.57 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-3-[[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-dichlorophenyl)-3-[[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
• PubChem CID: 24946264
• Molecular Formula: C29H36Cl2N8O3
• Molecular Weight: 615.57 g/mol
• Exact Mass: 614.23
• IUPAC Name: N-(2,6-dichlorophenyl)-3-[[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
• SMILES: COCCNc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2c1CN(C(=O)Nc1c(Cl)cccc1Cl)C2(C)C
• InChI: InChI=1S/C29H36Cl2N8O3/c1-29(2)25-20(17-39(29)28(41)33-24-21(30)6-5-7-22(24)31)26(36-35-25)34-27(40)19-9-8-18(16-23(19)32-10-15-42-4)38-13-11-37(3)12-14-38/h5-9,16,32H,10-15,17H2,1-4H3,(H,33,41)(H2,34,35,36,40)
• InChIKey: HXEXTBVIKPMJAS-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 117.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.57
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(2,6-dichlorophenyl)-3-[[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (CID 24946264) is N-(2,6-dichlorophenyl)-3-[[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

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

The canonical SMILES for N-(2,6-dichlorophenyl)-3-[[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is COCCNc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2c1CN(C(=O)Nc1c(Cl)cccc1Cl)C2(C)C.

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

The InChIKey is HXEXTBVIKPMJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36Cl2N8O3/c1-29(2)25-20(17-39(29)28(41)33-24-21(30)6-5-7-22(24)31)26(36-35-25)34-27(40)19-9-8-18(16-23(19)32-10-15-42-4)38-13-11-37(3)12-14-38/h5-9,16,32H,10-15,17H2,1-4H3,(H,33,41)(H2,34,35,36,40).

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

N-(2,6-dichlorophenyl)-3-[[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 615.57 g/mol, XLogP of 5.06, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dichlorophenyl)-3-[[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 24946264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).