(2S,5R)-1-[2-(4-aminopyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide

C25H26BrN7O2 — CID 174065649

About (2S,5R)-1-[2-(4-aminopyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide

(2S,5R)-1-[2-(4-aminopyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide (PubChem CID 174065649) has the molecular formula C25H26BrN7O2 and a molecular weight of 536.43 g/mol. Its IUPAC name is (2S,5R)-1-[2-(4-aminopyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,5R)-1-[2-(4-aminopyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide
• PubChem CID: 174065649
• Molecular Formula: C25H26BrN7O2
• Molecular Weight: 536.43 g/mol
• Exact Mass: 535.13
• IUPAC Name: (2S,5R)-1-[2-(4-aminopyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide
• SMILES: C[C@H]1N(C(=O)Cn2c3ccccc3c3c(N)ncnc32)[C@H](C(=O)Nc2cccc(Br)n2)CC1(C)C
• InChI: InChI=1S/C25H26BrN7O2/c1-14-25(2,3)11-17(24(35)31-19-10-6-9-18(26)30-19)33(14)20(34)12-32-16-8-5-4-7-15(16)21-22(27)28-13-29-23(21)32/h4-10,13-14,17H,11-12H2,1-3H3,(H2,27,28,29)(H,30,31,35)/t14-,17+/m1/s1
• InChIKey: QZWHQENSICXMIM-PBHICJAKSA-N
• XLogP: 3.98
• TPSA: 119.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.43
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[2-(4-aminopyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,5R)-1-[2-(4-aminopyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide (CID 174065649) is (2S,5R)-1-[2-(4-aminopyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,5R)-1-[2-(4-aminopyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,5R)-1-[2-(4-aminopyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide is C[C@H]1N(C(=O)Cn2c3ccccc3c3c(N)ncnc32)[C@H](C(=O)Nc2cccc(Br)n2)CC1(C)C.

What is the InChIKey of (2S,5R)-1-[2-(4-aminopyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide?

The InChIKey is QZWHQENSICXMIM-PBHICJAKSA-N. The full InChI is InChI=1S/C25H26BrN7O2/c1-14-25(2,3)11-17(24(35)31-19-10-6-9-18(26)30-19)33(14)20(34)12-32-16-8-5-4-7-15(16)21-22(27)28-13-29-23(21)32/h4-10,13-14,17H,11-12H2,1-3H3,(H2,27,28,29)(H,30,31,35)/t14-,17+/m1/s1.

What are the key properties of (2S,5R)-1-[2-(4-aminopyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide?

(2S,5R)-1-[2-(4-aminopyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide has a molecular weight of 536.43 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-1-[2-(4-aminopyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 174065649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).