ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate

C30H31N7O3 — CID 146633861

IUPACethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nc([C@H](CC)Nc3ncnc4c3ncn4C3CCCCO3)nc3ccccc23)cc1
InChIInChI=1S/C30H31N7O3/c1-3-22(34-28-26-29(32-17-31-28)37(18-33-26)24-11-7-8-16-40-24)27-35-23-10-6-5-9-21(23)25(36-27)19-12-14-20(15-13-19)30(38)39-4-2/h5-6,9-10,12-15,17-18,22,24H,3-4,7-8,11,16H2,1-2H3,(H,31,32,34)/t22-,24?/m0/s1
InChIKeyLAVJSUXQICIVMW-OWJIYDKWSA-N
MW537.62 g/mol
LogP5.88
Rot. Bonds8

About ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate

ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate (PubChem CID 146633861) has the molecular formula C30H31N7O3 and a molecular weight of 537.62 g/mol. Its IUPAC name is ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate
PubChem CID146633861
Molecular FormulaC30H31N7O3
Molecular Weight537.62 g/mol
Exact Mass537.25
IUPAC Nameethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nc([C@H](CC)Nc3ncnc4c3ncn4C3CCCCO3)nc3ccccc23)cc1
InChIInChI=1S/C30H31N7O3/c1-3-22(34-28-26-29(32-17-31-28)37(18-33-26)24-11-7-8-16-40-24)27-35-23-10-6-5-9-21(23)25(36-27)19-12-14-20(15-13-19)30(38)39-4-2/h5-6,9-10,12-15,17-18,22,24H,3-4,7-8,11,16H2,1-2H3,(H,31,32,34)/t22-,24?/m0/s1
InChIKeyLAVJSUXQICIVMW-OWJIYDKWSA-N
XLogP5.88
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.62
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate?
The IUPAC name of ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate (CID 146633861) is ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate.
What is the SMILES notation for ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate?
The canonical SMILES for ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate is CCOC(=O)c1ccc(-c2nc([C@H](CC)Nc3ncnc4c3ncn4C3CCCCO3)nc3ccccc23)cc1.
What is the InChIKey of ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate?
The InChIKey is LAVJSUXQICIVMW-OWJIYDKWSA-N. The full InChI is InChI=1S/C30H31N7O3/c1-3-22(34-28-26-29(32-17-31-28)37(18-33-26)24-11-7-8-16-40-24)27-35-23-10-6-5-9-21(23)25(36-27)19-12-14-20(15-13-19)30(38)39-4-2/h5-6,9-10,12-15,17-18,22,24H,3-4,7-8,11,16H2,1-2H3,(H,31,32,34)/t22-,24?/m0/s1.
What are the key properties of ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate?
ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate has a molecular weight of 537.62 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 10 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]quinazolin-4-yl]benzoate is sourced from PubChem (CID 146633861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).