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

C37H37N7O4 — CID 146585680

IUPACmethyl 4-[2-[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]ethyl]benzoate
SMILESCCC(Nc1ncnc2c1ncn2C1CCCCO1)c1nc2cccc(CCc3ccc(C(=O)OC)cc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C37H37N7O4/c1-3-28(41-33-32-35(39-22-38-33)43(23-40-32)30-14-7-8-21-48-30)34-42-29-13-9-10-25(18-15-24-16-19-26(20-17-24)37(46)47-2)31(29)36(45)44(34)27-11-5-4-6-12-27/h4-6,9-13,16-17,19-20,22-23,28,30H,3,7-8,14-15,18,21H2,1-2H3,(H,38,39,41)
InChIKeySSZLWFBWBYPDGS-UHFFFAOYSA-N
MW643.75 g/mol
LogP6.36
Rot. Bonds10

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

methyl 4-[2-[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]ethyl]benzoate (PubChem CID 146585680) has the molecular formula C37H37N7O4 and a molecular weight of 643.75 g/mol. Its IUPAC name is methyl 4-[2-[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]ethyl]benzoate
PubChem CID146585680
Molecular FormulaC37H37N7O4
Molecular Weight643.75 g/mol
Exact Mass643.29
IUPAC Namemethyl 4-[2-[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]ethyl]benzoate
SMILESCCC(Nc1ncnc2c1ncn2C1CCCCO1)c1nc2cccc(CCc3ccc(C(=O)OC)cc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C37H37N7O4/c1-3-28(41-33-32-35(39-22-38-33)43(23-40-32)30-14-7-8-21-48-30)34-42-29-13-9-10-25(18-15-24-16-19-26(20-17-24)37(46)47-2)31(29)36(45)44(34)27-11-5-4-6-12-27/h4-6,9-13,16-17,19-20,22-23,28,30H,3,7-8,14-15,18,21H2,1-2H3,(H,38,39,41)
InChIKeySSZLWFBWBYPDGS-UHFFFAOYSA-N
XLogP6.36
TPSA126.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500643.75
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]ethyl]benzoate (CID 146585680) is methyl 4-[2-[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]ethyl]benzoate is CCC(Nc1ncnc2c1ncn2C1CCCCO1)c1nc2cccc(CCc3ccc(C(=O)OC)cc3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of methyl 4-[2-[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]ethyl]benzoate?
The InChIKey is SSZLWFBWBYPDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N7O4/c1-3-28(41-33-32-35(39-22-38-33)43(23-40-32)30-14-7-8-21-48-30)34-42-29-13-9-10-25(18-15-24-16-19-26(20-17-24)37(46)47-2)31(29)36(45)44(34)27-11-5-4-6-12-27/h4-6,9-13,16-17,19-20,22-23,28,30H,3,7-8,14-15,18,21H2,1-2H3,(H,38,39,41).
What are the key properties of methyl 4-[2-[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]ethyl]benzoate?
methyl 4-[2-[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]ethyl]benzoate has a molecular weight of 643.75 g/mol, XLogP of 6.36, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]ethyl]benzoate is sourced from PubChem (CID 146585680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).