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

C36H35N7O4 — CID 146633849

IUPACethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cccc3nc([C@H](CC)Nc4ncnc5c4ncn5C4CCCCO4)n(-c4ccccc4)c(=O)c23)cc1
InChIInChI=1S/C36H35N7O4/c1-3-27(40-32-31-34(38-21-37-32)42(22-39-31)29-15-8-9-20-47-29)33-41-28-14-10-13-26(23-16-18-24(19-17-23)36(45)46-4-2)30(28)35(44)43(33)25-11-6-5-7-12-25/h5-7,10-14,16-19,21-22,27,29H,3-4,8-9,15,20H2,1-2H3,(H,37,38,40)/t27-,29?/m0/s1
InChIKeyYUAMSOLGEWAKNL-BVOOQYFDSA-N
MW629.72 g/mol
LogP6.63
Rot. Bonds9

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

ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate (PubChem CID 146633849) has the molecular formula C36H35N7O4 and a molecular weight of 629.72 g/mol. Its IUPAC name is ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate
PubChem CID146633849
Molecular FormulaC36H35N7O4
Molecular Weight629.72 g/mol
Exact Mass629.28
IUPAC Nameethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cccc3nc([C@H](CC)Nc4ncnc5c4ncn5C4CCCCO4)n(-c4ccccc4)c(=O)c23)cc1
InChIInChI=1S/C36H35N7O4/c1-3-27(40-32-31-34(38-21-37-32)42(22-39-31)29-15-8-9-20-47-29)33-41-28-14-10-13-26(23-16-18-24(19-17-23)36(45)46-4-2)30(28)35(44)43(33)25-11-6-5-7-12-25/h5-7,10-14,16-19,21-22,27,29H,3-4,8-9,15,20H2,1-2H3,(H,37,38,40)/t27-,29?/m0/s1
InChIKeyYUAMSOLGEWAKNL-BVOOQYFDSA-N
XLogP6.63
TPSA126.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500629.72
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Related Compounds

CID 10816905
CID 10816905
CID 10672408
CID 10672408
CID 20912459
CID 20912459
CID 20912495
CID 20912495
CID 44570257
CID 44570257
CID 90656050
CID 90656050
CID 90656054
CID 90656054
CID 162676634
CID 162676634
CID 44601548
CID 44601548
CID 137631074
CID 137631074
CID 137631090
CID 137631090
CID 162677096
CID 162677096

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate?
The IUPAC name of ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate (CID 146633849) is ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate.
What is the SMILES notation for ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate?
The canonical SMILES for ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate is CCOC(=O)c1ccc(-c2cccc3nc([C@H](CC)Nc4ncnc5c4ncn5C4CCCCO4)n(-c4ccccc4)c(=O)c23)cc1.
What is the InChIKey of ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate?
The InChIKey is YUAMSOLGEWAKNL-BVOOQYFDSA-N. The full InChI is InChI=1S/C36H35N7O4/c1-3-27(40-32-31-34(38-21-37-32)42(22-39-31)29-15-8-9-20-47-29)33-41-28-14-10-13-26(23-16-18-24(19-17-23)36(45)46-4-2)30(28)35(44)43(33)25-11-6-5-7-12-25/h5-7,10-14,16-19,21-22,27,29H,3-4,8-9,15,20H2,1-2H3,(H,37,38,40)/t27-,29?/m0/s1.
What are the key properties of ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate?
ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate has a molecular weight of 629.72 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate is sourced from PubChem (CID 146633849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).