7-cyclopentyl-2-[4-[4-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]oxyacetyl]piperazin-1-yl]butylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

C43H52N12O6 — CID 170586214

About 7-cyclopentyl-2-[4-[4-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]oxyacetyl]piperazin-1-yl]butylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

7-cyclopentyl-2-[4-[4-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]oxyacetyl]piperazin-1-yl]butylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 170586214) has the molecular formula C43H52N12O6 and a molecular weight of 832.97 g/mol. Its IUPAC name is 7-cyclopentyl-2-[4-[4-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]oxyacetyl]piperazin-1-yl]butylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-cyclopentyl-2-[4-[4-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]oxyacetyl]piperazin-1-yl]butylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 170586214
• Molecular Formula: C43H52N12O6
• Molecular Weight: 832.97 g/mol
• Exact Mass: 832.41
• IUPAC Name: 7-cyclopentyl-2-[4-[4-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]oxyacetyl]piperazin-1-yl]butylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
• SMILES: CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NCCCCN4CCN(C(=O)COc5cccc6c(N7CCC(=O)NC7=O)nn(C)c56)CC4)cc3)nc2n1C1CCCC1
• InChI: InChI=1S/C43H52N12O6/c1-50(2)41(59)33-25-29-26-45-42(48-38(29)55(33)31-9-4-5-10-31)46-30-15-13-28(14-16-30)40(58)44-18-6-7-19-52-21-23-53(24-22-52)36(57)27-61-34-12-8-11-32-37(34)51(3)49-39(32)54-20-17-35(56)47-43(54)60/h8,11-16,25-26,31H,4-7,9-10,17-24,27H2,1-3H3,(H,44,58)(H,45,46,48)(H,47,56,60)
• InChIKey: IEYLDCNIDFOUPS-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 192.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.97
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-2-[4-[4-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]oxyacetyl]piperazin-1-yl]butylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 7-cyclopentyl-2-[4-[4-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]oxyacetyl]piperazin-1-yl]butylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 170586214) is 7-cyclopentyl-2-[4-[4-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]oxyacetyl]piperazin-1-yl]butylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-cyclopentyl-2-[4-[4-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]oxyacetyl]piperazin-1-yl]butylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 7-cyclopentyl-2-[4-[4-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]oxyacetyl]piperazin-1-yl]butylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NCCCCN4CCN(C(=O)COc5cccc6c(N7CCC(=O)NC7=O)nn(C)c56)CC4)cc3)nc2n1C1CCCC1.

What is the InChIKey of 7-cyclopentyl-2-[4-[4-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]oxyacetyl]piperazin-1-yl]butylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is IEYLDCNIDFOUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52N12O6/c1-50(2)41(59)33-25-29-26-45-42(48-38(29)55(33)31-9-4-5-10-31)46-30-15-13-28(14-16-30)40(58)44-18-6-7-19-52-21-23-53(24-22-52)36(57)27-61-34-12-8-11-32-37(34)51(3)49-39(32)54-20-17-35(56)47-43(54)60/h8,11-16,25-26,31H,4-7,9-10,17-24,27H2,1-3H3,(H,44,58)(H,45,46,48)(H,47,56,60).

What are the key properties of 7-cyclopentyl-2-[4-[4-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]oxyacetyl]piperazin-1-yl]butylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

7-cyclopentyl-2-[4-[4-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]oxyacetyl]piperazin-1-yl]butylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 832.97 g/mol, XLogP of 4.06, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyclopentyl-2-[4-[4-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]oxyacetyl]piperazin-1-yl]butylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 170586214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).