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

C37H38N8O4 — CID 146585682

IUPACmethyl 4-[[[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylamino]methyl]benzoate
SMILESCCC(Nc1ncnc2c1ncn2C1CCCCO1)c1nc2cccc(CNCc3ccc(C(=O)OC)cc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C37H38N8O4/c1-3-28(42-33-32-35(40-22-39-33)44(23-41-32)30-14-7-8-19-49-30)34-43-29-13-9-10-26(31(29)36(46)45(34)27-11-5-4-6-12-27)21-38-20-24-15-17-25(18-16-24)37(47)48-2/h4-6,9-13,15-18,22-23,28,30,38H,3,7-8,14,19-21H2,1-2H3,(H,39,40,42)
InChIKeyPTVAHCJMBHSAQP-UHFFFAOYSA-N
MW658.76 g/mol
LogP5.86
Rot. Bonds11

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

methyl 4-[[[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylamino]methyl]benzoate (PubChem CID 146585682) has the molecular formula C37H38N8O4 and a molecular weight of 658.76 g/mol. Its IUPAC name is methyl 4-[[[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylamino]methyl]benzoate
PubChem CID146585682
Molecular FormulaC37H38N8O4
Molecular Weight658.76 g/mol
Exact Mass658.30
IUPAC Namemethyl 4-[[[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylamino]methyl]benzoate
SMILESCCC(Nc1ncnc2c1ncn2C1CCCCO1)c1nc2cccc(CNCc3ccc(C(=O)OC)cc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C37H38N8O4/c1-3-28(42-33-32-35(40-22-39-33)44(23-41-32)30-14-7-8-19-49-30)34-43-29-13-9-10-26(31(29)36(46)45(34)27-11-5-4-6-12-27)21-38-20-24-15-17-25(18-16-24)37(47)48-2/h4-6,9-13,15-18,22-23,28,30,38H,3,7-8,14,19-21H2,1-2H3,(H,39,40,42)
InChIKeyPTVAHCJMBHSAQP-UHFFFAOYSA-N
XLogP5.86
TPSA138.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.76
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylamino]methyl]benzoate (CID 146585682) is methyl 4-[[[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylamino]methyl]benzoate is CCC(Nc1ncnc2c1ncn2C1CCCCO1)c1nc2cccc(CNCc3ccc(C(=O)OC)cc3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of methyl 4-[[[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylamino]methyl]benzoate?
The InChIKey is PTVAHCJMBHSAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N8O4/c1-3-28(42-33-32-35(40-22-39-33)44(23-41-32)30-14-7-8-19-49-30)34-43-29-13-9-10-26(31(29)36(46)45(34)27-11-5-4-6-12-27)21-38-20-24-15-17-25(18-16-24)37(47)48-2/h4-6,9-13,15-18,22-23,28,30,38H,3,7-8,14,19-21H2,1-2H3,(H,39,40,42).
What are the key properties of methyl 4-[[[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylamino]methyl]benzoate?
methyl 4-[[[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylamino]methyl]benzoate has a molecular weight of 658.76 g/mol, XLogP of 5.86, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylamino]methyl]benzoate is sourced from PubChem (CID 146585682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).