6-chloro-9-(oxan-2-yl)purine;ethyl 2-[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate;ethyl 2-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate;ethyl 2-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate

C106H101ClN20O13S3 — CID 158968809

About 6-chloro-9-(oxan-2-yl)purine;ethyl 2-[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate;ethyl 2-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate;ethyl 2-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate

6-chloro-9-(oxan-2-yl)purine;ethyl 2-[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate;ethyl 2-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate;ethyl 2-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate (PubChem CID 158968809) has the molecular formula C106H101ClN20O13S3 and a molecular weight of 1994.75 g/mol. Its IUPAC name is 6-chloro-9-(oxan-2-yl)purine;ethyl 2-[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate;ethyl 2-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate;ethyl 2-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: 6-chloro-9-(oxan-2-yl)purine;ethyl 2-[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate;ethyl 2-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate;ethyl 2-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate
• PubChem CID: 158968809
• Molecular Formula: C106H101ClN20O13S3
• Molecular Weight: 1994.75 g/mol
• Exact Mass: 1992.67
• IUPAC Name: 6-chloro-9-(oxan-2-yl)purine;ethyl 2-[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate;ethyl 2-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate;ethyl 2-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate
• SMILES: CCOC(=O)c1ccc2nc(-c3cccc4nc([C@@H](N)CC)n(-c5ccccc5)c(=O)c34)sc2c1.CCOC(=O)c1ccc2nc(-c3cccc4nc([C@H](CC)NC(=O)OC(C)(C)C)n(-c5ccccc5)c(=O)c34)sc2c1.CCOC(=O)c1ccc2nc(-c3cccc4nc([C@H](CC)Nc5ncnc6c5ncn6C5CCCCO5)n(-c5ccccc5)c(=O)c34)sc2c1.Clc1ncnc2c1ncn2C1CCCCO1
• InChI: InChI=1S/C37H34N8O4S.C32H32N4O5S.C27H24N4O3S.C10H11ClN4O/c1-3-25(41-32-31-34(39-20-38-32)44(21-40-31)29-15-8-9-18-49-29)33-42-27-14-10-13-24(30(27)36(46)45(33)23-11-6-5-7-12-23)35-43-26-17-16-22(19-28(26)50-35)37(47)48-4-2;1-6-22(35-31(39)41-32(3,4)5)27-33-24-15-11-14-21(26(24)29(37)36(27)20-12-9-8-10-13-20)28-34-23-17-16-19(18-25(23)42-28)30(38)40-7-2;1-3-19(28)24-29-21-12-8-11-18(23(21)26(32)31(24)17-9-6-5-7-10-17)25-30-20-14-13-16(15-22(20)35-25)27(33)34-4-2;11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7/h5-7,10-14,16-17,19-21,25,29H,3-4,8-9,15,18H2,1-2H3,(H,38,39,41);8-18,22H,6-7H2,1-5H3,(H,35,39);5-15,19H,3-4,28H2,1-2H3;5-7H,1-4H2/t25-,29?;22-;19-;/m000./s1
• InChIKey: JNNURZCTYQJBJV-DCHRAGIJSA-N
• XLogP: 21.48
• TPSA: 404.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 35
• Rotatable Bonds: 23
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1994.75
LogP ≤ 5	21.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-(oxan-2-yl)purine;ethyl 2-[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate;ethyl 2-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate;ethyl 2-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate?

The IUPAC name of 6-chloro-9-(oxan-2-yl)purine;ethyl 2-[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate;ethyl 2-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate;ethyl 2-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate (CID 158968809) is 6-chloro-9-(oxan-2-yl)purine;ethyl 2-[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate;ethyl 2-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate;ethyl 2-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for 6-chloro-9-(oxan-2-yl)purine;ethyl 2-[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate;ethyl 2-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate;ethyl 2-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for 6-chloro-9-(oxan-2-yl)purine;ethyl 2-[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate;ethyl 2-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate;ethyl 2-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(-c3cccc4nc([C@@H](N)CC)n(-c5ccccc5)c(=O)c34)sc2c1.CCOC(=O)c1ccc2nc(-c3cccc4nc([C@H](CC)NC(=O)OC(C)(C)C)n(-c5ccccc5)c(=O)c34)sc2c1.CCOC(=O)c1ccc2nc(-c3cccc4nc([C@H](CC)Nc5ncnc6c5ncn6C5CCCCO5)n(-c5ccccc5)c(=O)c34)sc2c1.Clc1ncnc2c1ncn2C1CCCCO1.

What is the InChIKey of 6-chloro-9-(oxan-2-yl)purine;ethyl 2-[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate;ethyl 2-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate;ethyl 2-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate?

The InChIKey is JNNURZCTYQJBJV-DCHRAGIJSA-N. The full InChI is InChI=1S/C37H34N8O4S.C32H32N4O5S.C27H24N4O3S.C10H11ClN4O/c1-3-25(41-32-31-34(39-20-38-32)44(21-40-31)29-15-8-9-18-49-29)33-42-27-14-10-13-24(30(27)36(46)45(33)23-11-6-5-7-12-23)35-43-26-17-16-22(19-28(26)50-35)37(47)48-4-2;1-6-22(35-31(39)41-32(3,4)5)27-33-24-15-11-14-21(26(24)29(37)36(27)20-12-9-8-10-13-20)28-34-23-17-16-19(18-25(23)42-28)30(38)40-7-2;1-3-19(28)24-29-21-12-8-11-18(23(21)26(32)31(24)17-9-6-5-7-10-17)25-30-20-14-13-16(15-22(20)35-25)27(33)34-4-2;11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7/h5-7,10-14,16-17,19-21,25,29H,3-4,8-9,15,18H2,1-2H3,(H,38,39,41);8-18,22H,6-7H2,1-5H3,(H,35,39);5-15,19H,3-4,28H2,1-2H3;5-7H,1-4H2/t25-,29?;22-;19-;/m000./s1.

What are the key properties of 6-chloro-9-(oxan-2-yl)purine;ethyl 2-[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate;ethyl 2-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate;ethyl 2-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate?

6-chloro-9-(oxan-2-yl)purine;ethyl 2-[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate;ethyl 2-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate;ethyl 2-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate has a molecular weight of 1994.75 g/mol, XLogP of 21.48, 23 rotatable bonds, 3 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-9-(oxan-2-yl)purine;ethyl 2-[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate;ethyl 2-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate;ethyl 2-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 158968809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).