2-[[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-propan-2-ylamino]acetic acid;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(6-bromo-2-pyridinyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;(6-bromo-2-pyridinyl)methanamine

C₅₄H₅₈Br₂N₁₄O₇ — CID 157216815

About 2-[[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-propan-2-ylamino]acetic acid;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(6-bromo-2-pyridinyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;(6-bromo-2-pyridinyl)methanamine

2-[[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-propan-2-ylamino]acetic acid;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(6-bromo-2-pyridinyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;(6-bromo-2-pyridinyl)methanamine (PubChem CID 157216815) has the molecular formula C₅₄H₅₈Br₂N₁₄O₇ and a molecular weight of 1174.96 g/mol. Its IUPAC name is 2-[[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-propan-2-ylamino]acetic acid;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(6-bromo-2-pyridinyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;(6-bromo-2-pyridinyl)methanamine.

Molecular Properties

• Compound Name: 2-[[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-propan-2-ylamino]acetic acid;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(6-bromo-2-pyridinyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;(6-bromo-2-pyridinyl)methanamine
• PubChem CID: 157216815
• Molecular Formula: C₅₄H₅₈Br₂N₁₄O₇
• Molecular Weight: 1174.96 g/mol
• Exact Mass: 1172.30
• IUPAC Name: 2-[[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-propan-2-ylamino]acetic acid;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(6-bromo-2-pyridinyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;(6-bromo-2-pyridinyl)methanamine
• SMILES: CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Br)n2)C(C)C)c2ccc(Nc3cncnc3)cc12.CC(=O)c1cn(CC(=O)N(CC(=O)O)C(C)C)c2ccc(Nc3cncnc3)cc12.NCc1cccc(Br)n1
• InChI: InChI=1S/C27H28BrN7O3.C21H23N5O4.C6H7BrN2/c1-17(2)35(14-26(37)31-12-20-5-4-6-25(28)33-20)27(38)15-34-13-23(18(3)36)22-9-19(7-8-24(22)34)32-21-10-29-16-30-11-21;1-13(2)26(11-21(29)30)20(28)10-25-9-18(14(3)27)17-6-15(4-5-19(17)25)24-16-7-22-12-23-8-16;7-6-3-1-2-5(4-8)9-6/h4-11,13,16-17,32H,12,14-15H2,1-3H3,(H,31,37);4-9,12-13,24H,10-11H2,1-3H3,(H,29,30);1-3H,4,8H2
• InChIKey: ASNBEDDZHAITDI-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 278.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1174.96
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-propan-2-ylamino]acetic acid;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(6-bromo-2-pyridinyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;(6-bromo-2-pyridinyl)methanamine?

The IUPAC name of 2-[[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-propan-2-ylamino]acetic acid;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(6-bromo-2-pyridinyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;(6-bromo-2-pyridinyl)methanamine (CID 157216815) is 2-[[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-propan-2-ylamino]acetic acid;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(6-bromo-2-pyridinyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;(6-bromo-2-pyridinyl)methanamine.

What is the SMILES notation for 2-[[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-propan-2-ylamino]acetic acid;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(6-bromo-2-pyridinyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;(6-bromo-2-pyridinyl)methanamine?

The canonical SMILES for 2-[[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-propan-2-ylamino]acetic acid;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(6-bromo-2-pyridinyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;(6-bromo-2-pyridinyl)methanamine is CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Br)n2)C(C)C)c2ccc(Nc3cncnc3)cc12.CC(=O)c1cn(CC(=O)N(CC(=O)O)C(C)C)c2ccc(Nc3cncnc3)cc12.NCc1cccc(Br)n1.

What is the InChIKey of 2-[[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-propan-2-ylamino]acetic acid;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(6-bromo-2-pyridinyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;(6-bromo-2-pyridinyl)methanamine?

The InChIKey is ASNBEDDZHAITDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN7O3.C21H23N5O4.C6H7BrN2/c1-17(2)35(14-26(37)31-12-20-5-4-6-25(28)33-20)27(38)15-34-13-23(18(3)36)22-9-19(7-8-24(22)34)32-21-10-29-16-30-11-21;1-13(2)26(11-21(29)30)20(28)10-25-9-18(14(3)27)17-6-15(4-5-19(17)25)24-16-7-22-12-23-8-16;7-6-3-1-2-5(4-8)9-6/h4-11,13,16-17,32H,12,14-15H2,1-3H3,(H,31,37);4-9,12-13,24H,10-11H2,1-3H3,(H,29,30);1-3H,4,8H2.

What are the key properties of 2-[[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-propan-2-ylamino]acetic acid;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(6-bromo-2-pyridinyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;(6-bromo-2-pyridinyl)methanamine?

2-[[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-propan-2-ylamino]acetic acid;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(6-bromo-2-pyridinyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;(6-bromo-2-pyridinyl)methanamine has a molecular weight of 1174.96 g/mol, XLogP of 8.09, 19 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-propan-2-ylamino]acetic acid;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(6-bromo-2-pyridinyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;(6-bromo-2-pyridinyl)methanamine is sourced from PubChem (CID 157216815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157216815 — identifiers, structure, computed properties (public domain)

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