methyl 4-amino-9-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]pyrimido[4,5-b]indole-8-carboxylate

C25H24BrN7O4 — CID 174065815

About methyl 4-amino-9-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]pyrimido[4,5-b]indole-8-carboxylate

methyl 4-amino-9-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]pyrimido[4,5-b]indole-8-carboxylate (PubChem CID 174065815) has the molecular formula C25H24BrN7O4 and a molecular weight of 566.42 g/mol. Its IUPAC name is methyl 4-amino-9-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]pyrimido[4,5-b]indole-8-carboxylate.

Molecular Properties

• Compound Name: methyl 4-amino-9-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]pyrimido[4,5-b]indole-8-carboxylate
• PubChem CID: 174065815
• Molecular Formula: C25H24BrN7O4
• Molecular Weight: 566.42 g/mol
• Exact Mass: 565.11
• IUPAC Name: methyl 4-amino-9-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]pyrimido[4,5-b]indole-8-carboxylate
• SMILES: COC(=O)c1cccc2c3c(N)ncnc3n(CC(=O)N3C[C@H](C)C[C@H]3C(=O)Nc3cccc(Br)n3)c12
• InChI: InChI=1S/C25H24BrN7O4/c1-13-9-16(24(35)31-18-8-4-7-17(26)30-18)32(10-13)19(34)11-33-21-14(5-3-6-15(21)25(36)37-2)20-22(27)28-12-29-23(20)33/h3-8,12-13,16H,9-11H2,1-2H3,(H2,27,28,29)(H,30,31,35)/t13-,16+/m1/s1
• InChIKey: WYLGLKSOVIVHSE-CJNGLKHVSA-N
• XLogP: 2.99
• TPSA: 145.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.42
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-9-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]pyrimido[4,5-b]indole-8-carboxylate?

The IUPAC name of methyl 4-amino-9-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]pyrimido[4,5-b]indole-8-carboxylate (CID 174065815) is methyl 4-amino-9-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]pyrimido[4,5-b]indole-8-carboxylate.

What is the SMILES notation for methyl 4-amino-9-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]pyrimido[4,5-b]indole-8-carboxylate?

The canonical SMILES for methyl 4-amino-9-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]pyrimido[4,5-b]indole-8-carboxylate is COC(=O)c1cccc2c3c(N)ncnc3n(CC(=O)N3C[C@H](C)C[C@H]3C(=O)Nc3cccc(Br)n3)c12.

What is the InChIKey of methyl 4-amino-9-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]pyrimido[4,5-b]indole-8-carboxylate?

The InChIKey is WYLGLKSOVIVHSE-CJNGLKHVSA-N. The full InChI is InChI=1S/C25H24BrN7O4/c1-13-9-16(24(35)31-18-8-4-7-17(26)30-18)32(10-13)19(34)11-33-21-14(5-3-6-15(21)25(36)37-2)20-22(27)28-12-29-23(20)33/h3-8,12-13,16H,9-11H2,1-2H3,(H2,27,28,29)(H,30,31,35)/t13-,16+/m1/s1.

What are the key properties of methyl 4-amino-9-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]pyrimido[4,5-b]indole-8-carboxylate?

methyl 4-amino-9-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]pyrimido[4,5-b]indole-8-carboxylate has a molecular weight of 566.42 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-amino-9-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]pyrimido[4,5-b]indole-8-carboxylate is sourced from PubChem (CID 174065815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).