methyl 5-[[4-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]pyrimidine-2-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C27H28N8O4 — CID 70866044

About methyl 5-[[4-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]pyrimidine-2-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[[4-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]pyrimidine-2-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 70866044) has the molecular formula C27H28N8O4 and a molecular weight of 528.57 g/mol. Its IUPAC name is methyl 5-[[4-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]pyrimidine-2-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[4-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]pyrimidine-2-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 70866044
• Molecular Formula: C27H28N8O4
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.22
• IUPAC Name: methyl 5-[[4-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]pyrimidine-2-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1cc2cc(NC(=O)c3nccc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)n3)cnc2[nH]1
• InChI: InChI=1S/C27H28N8O4/c1-34-9-11-35(12-10-34)16-17-3-5-18(6-4-17)25(36)33-22-7-8-28-24(32-22)26(37)30-20-13-19-14-21(27(38)39-2)31-23(19)29-15-20/h3-8,13-15H,9-12,16H2,1-2H3,(H,29,31)(H,30,37)(H,28,32,33,36)
• InChIKey: LFMAVAPCSCNPMV-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 145.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]pyrimidine-2-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 5-[[4-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]pyrimidine-2-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 70866044) is methyl 5-[[4-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]pyrimidine-2-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 5-[[4-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]pyrimidine-2-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 5-[[4-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]pyrimidine-2-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(NC(=O)c3nccc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)n3)cnc2[nH]1.

What is the InChIKey of methyl 5-[[4-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]pyrimidine-2-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is LFMAVAPCSCNPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O4/c1-34-9-11-35(12-10-34)16-17-3-5-18(6-4-17)25(36)33-22-7-8-28-24(32-22)26(37)30-20-13-19-14-21(27(38)39-2)31-23(19)29-15-20/h3-8,13-15H,9-12,16H2,1-2H3,(H,29,31)(H,30,37)(H,28,32,33,36).

What are the key properties of methyl 5-[[4-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]pyrimidine-2-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?

methyl 5-[[4-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]pyrimidine-2-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 528.57 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[4-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]pyrimidine-2-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 70866044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).