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

C36H36N8O4 — CID 146633548

IUPACmethyl 4-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]benzoate
SMILESCC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1nc2cccc(NCc3ccc(C(=O)OC)cc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C36H36N8O4/c1-3-26(41-32-31-34(39-21-38-32)43(22-40-31)29-14-7-8-19-48-29)33-42-28-13-9-12-27(30(28)35(45)44(33)25-10-5-4-6-11-25)37-20-23-15-17-24(18-16-23)36(46)47-2/h4-6,9-13,15-18,21-22,26,29,37H,3,7-8,14,19-20H2,1-2H3,(H,38,39,41)/t26-,29?/m0/s1
InChIKeyLXEFDAKYUHVSSJ-QUWDGAPNSA-N
MW644.74 g/mol
LogP6.19
Rot. Bonds10

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

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 146633548) has the molecular formula C36H36N8O4 and a molecular weight of 644.74 g/mol. Its IUPAC name is 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 Namemethyl 4-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]benzoate
PubChem CID146633548
Molecular FormulaC36H36N8O4
Molecular Weight644.74 g/mol
Exact Mass644.29
IUPAC Namemethyl 4-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]benzoate
SMILESCC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1nc2cccc(NCc3ccc(C(=O)OC)cc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C36H36N8O4/c1-3-26(41-32-31-34(39-21-38-32)43(22-40-31)29-14-7-8-19-48-29)33-42-28-13-9-12-27(30(28)35(45)44(33)25-10-5-4-6-11-25)37-20-23-15-17-24(18-16-23)36(46)47-2/h4-6,9-13,15-18,21-22,26,29,37H,3,7-8,14,19-20H2,1-2H3,(H,38,39,41)/t26-,29?/m0/s1
InChIKeyLXEFDAKYUHVSSJ-QUWDGAPNSA-N
XLogP6.19
TPSA138.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500644.74
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 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 4-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]benzoate (CID 146633548) is 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 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 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)cc3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 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 LXEFDAKYUHVSSJ-QUWDGAPNSA-N. The full InChI is InChI=1S/C36H36N8O4/c1-3-26(41-32-31-34(39-21-38-32)43(22-40-31)29-14-7-8-19-48-29)33-42-28-13-9-12-27(30(28)35(45)44(33)25-10-5-4-6-11-25)37-20-23-15-17-24(18-16-23)36(46)47-2/h4-6,9-13,15-18,21-22,26,29,37H,3,7-8,14,19-20H2,1-2H3,(H,38,39,41)/t26-,29?/m0/s1.
What are the key properties of methyl 4-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]benzoate?
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 644.74 g/mol, XLogP of 6.19, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 146633548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).