2-[5-methoxy-6-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide

C26H31N7O4 — CID 59569232

About 2-[5-methoxy-6-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide

2-[5-methoxy-6-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide (PubChem CID 59569232) has the molecular formula C26H31N7O4 and a molecular weight of 505.58 g/mol. Its IUPAC name is 2-[5-methoxy-6-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[5-methoxy-6-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
• PubChem CID: 59569232
• Molecular Formula: C26H31N7O4
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.24
• IUPAC Name: 2-[5-methoxy-6-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
• SMILES: COCCOc1cc2c(cc1OC)CN(c1nccc(C(=O)Nc3cnccc3N3CCNCC3)n1)C2
• InChI: InChI=1S/C26H31N7O4/c1-35-11-12-37-24-14-19-17-33(16-18(19)13-23(24)36-2)26-29-6-3-20(31-26)25(34)30-21-15-28-5-4-22(21)32-9-7-27-8-10-32/h3-6,13-15,27H,7-12,16-17H2,1-2H3,(H,30,34)
• InChIKey: LLHQHJHFNACPDK-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 113.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-6-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?

The IUPAC name of 2-[5-methoxy-6-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide (CID 59569232) is 2-[5-methoxy-6-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide.

What is the SMILES notation for 2-[5-methoxy-6-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?

The canonical SMILES for 2-[5-methoxy-6-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide is COCCOc1cc2c(cc1OC)CN(c1nccc(C(=O)Nc3cnccc3N3CCNCC3)n1)C2.

What is the InChIKey of 2-[5-methoxy-6-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?

The InChIKey is LLHQHJHFNACPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O4/c1-35-11-12-37-24-14-19-17-33(16-18(19)13-23(24)36-2)26-29-6-3-20(31-26)25(34)30-21-15-28-5-4-22(21)32-9-7-27-8-10-32/h3-6,13-15,27H,7-12,16-17H2,1-2H3,(H,30,34).

What are the key properties of 2-[5-methoxy-6-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?

2-[5-methoxy-6-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide has a molecular weight of 505.58 g/mol, XLogP of 2.09, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-methoxy-6-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 59569232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).