methyl 2-methyl-4-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]benzoate

C37H38N8O4 — CID 146633569

About methyl 2-methyl-4-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]benzoate

methyl 2-methyl-4-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]benzoate (PubChem CID 146633569) has the molecular formula C37H38N8O4 and a molecular weight of 658.76 g/mol. Its IUPAC name is methyl 2-methyl-4-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-methyl-4-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]benzoate
• PubChem CID: 146633569
• Molecular Formula: C37H38N8O4
• Molecular Weight: 658.76 g/mol
• Exact Mass: 658.30
• IUPAC Name: methyl 2-methyl-4-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]benzoate
• SMILES: CC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1nc2cccc(NCc3ccc(C(=O)OC)c(C)c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C37H38N8O4/c1-4-27(42-33-32-35(40-21-39-33)44(22-41-32)30-15-8-9-18-49-30)34-43-29-14-10-13-28(31(29)36(46)45(34)25-11-6-5-7-12-25)38-20-24-16-17-26(23(2)19-24)37(47)48-3/h5-7,10-14,16-17,19,21-22,27,30,38H,4,8-9,15,18,20H2,1-3H3,(H,39,40,42)/t27-,30?/m0/s1
• InChIKey: VARJQJZLWSCSDI-CEBUJLNPSA-N
• XLogP: 6.49
• TPSA: 138.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	658.76
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]benzoate?

The IUPAC name of methyl 2-methyl-4-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]benzoate (CID 146633569) is methyl 2-methyl-4-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]benzoate.

What is the SMILES notation for methyl 2-methyl-4-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]benzoate?

The canonical SMILES for methyl 2-methyl-4-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]benzoate is CC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1nc2cccc(NCc3ccc(C(=O)OC)c(C)c3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of methyl 2-methyl-4-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]benzoate?

The InChIKey is VARJQJZLWSCSDI-CEBUJLNPSA-N. The full InChI is InChI=1S/C37H38N8O4/c1-4-27(42-33-32-35(40-21-39-33)44(22-41-32)30-15-8-9-18-49-30)34-43-29-14-10-13-28(31(29)36(46)45(34)25-11-6-5-7-12-25)38-20-24-16-17-26(23(2)19-24)37(47)48-3/h5-7,10-14,16-17,19,21-22,27,30,38H,4,8-9,15,18,20H2,1-3H3,(H,39,40,42)/t27-,30?/m0/s1.

What are the key properties of methyl 2-methyl-4-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]benzoate?

methyl 2-methyl-4-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]benzoate has a molecular weight of 658.76 g/mol, XLogP of 6.49, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-methyl-4-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]benzoate is sourced from PubChem (CID 146633569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).