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

C35H35N9O4 — CID 146633837

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

methyl 5-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate (PubChem CID 146633837) has the molecular formula C35H35N9O4 and a molecular weight of 645.72 g/mol. Its IUPAC name is methyl 5-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate
• PubChem CID: 146633837
• Molecular Formula: C35H35N9O4
• Molecular Weight: 645.72 g/mol
• Exact Mass: 645.28
• IUPAC Name: methyl 5-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate
• SMILES: CC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1nc2cccc(NCc3ccc(C(=O)OC)nc3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C35H35N9O4/c1-3-24(41-31-30-33(39-20-38-31)43(21-40-30)28-14-7-8-17-48-28)32-42-26-13-9-12-25(29(26)34(45)44(32)23-10-5-4-6-11-23)36-18-22-15-16-27(37-19-22)35(46)47-2/h4-6,9-13,15-16,19-21,24,28,36H,3,7-8,14,17-18H2,1-2H3,(H,38,39,41)/t24-,28?/m0/s1
• InChIKey: BUVGNWSWULUCOD-ZZDYIDRTSA-N
• XLogP: 5.58
• TPSA: 150.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	645.72
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of methyl 5-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate (CID 146633837) is methyl 5-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate.

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

The canonical SMILES for methyl 5-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate is CC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1nc2cccc(NCc3ccc(C(=O)OC)nc3)c2c(=O)n1-c1ccccc1.

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

The InChIKey is BUVGNWSWULUCOD-ZZDYIDRTSA-N. The full InChI is InChI=1S/C35H35N9O4/c1-3-24(41-31-30-33(39-20-38-31)43(21-40-30)28-14-7-8-17-48-28)32-42-26-13-9-12-25(29(26)34(45)44(32)23-10-5-4-6-11-23)36-18-22-15-16-27(37-19-22)35(46)47-2/h4-6,9-13,15-16,19-21,24,28,36H,3,7-8,14,17-18H2,1-2H3,(H,38,39,41)/t24-,28?/m0/s1.

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

methyl 5-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate has a molecular weight of 645.72 g/mol, XLogP of 5.58, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 146633837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).