6-chloro-9-(oxan-2-yl)purine;methyl 4-[[[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]benzoate;methyl 4-[[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]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

C103H107ClN20O13 — CID 158382414

IUPAC6-chloro-9-(oxan-2-yl)purine;methyl 4-[[[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]benzoate;methyl 4-[[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]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
SMILESCC[C@H](N)c1nc2cccc(NCc3ccc(C(=O)OC)cc3)c2c(=O)n1-c1ccccc1.CC[C@H](NC(=O)OC(C)(C)C)c1nc2cccc(NCc3ccc(C(=O)OC)cc3)c2c(=O)n1-c1ccccc1.CC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1nc2cccc(NCc3ccc(C(=O)OC)cc3)c2c(=O)n1-c1ccccc1.Clc1ncnc2c1ncn2C1CCCCO1
InChIInChI=1S/C36H36N8O4.C31H34N4O5.C26H26N4O3.C10H11ClN4O/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;1-6-23(34-30(38)40-31(2,3)4)27-33-25-14-10-13-24(26(25)28(36)35(27)22-11-8-7-9-12-22)32-19-20-15-17-21(18-16-20)29(37)39-5;1-3-20(27)24-29-22-11-7-10-21(23(22)25(31)30(24)19-8-5-4-6-9-19)28-16-17-12-14-18(15-13-17)26(32)33-2;11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7/h4-6,9-13,15-18,21-22,26,29,37H,3,7-8,14,19-20H2,1-2H3,(H,38,39,41);7-18,23,32H,6,19H2,1-5H3,(H,34,38);4-15,20,28H,3,16,27H2,1-2H3;5-7H,1-4H2/t26-,29?;23-;20-;/m000./s1
InChIKeyGVYOMMLYRVZIBL-IBAXIPHGSA-N
MW1868.57 g/mol
LogP18.32
Rot. Bonds26

About 6-chloro-9-(oxan-2-yl)purine;methyl 4-[[[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]benzoate;methyl 4-[[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]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

6-chloro-9-(oxan-2-yl)purine;methyl 4-[[[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]benzoate;methyl 4-[[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]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 158382414) has the molecular formula C103H107ClN20O13 and a molecular weight of 1868.57 g/mol. Its IUPAC name is 6-chloro-9-(oxan-2-yl)purine;methyl 4-[[[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]benzoate;methyl 4-[[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]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.

Molecular Properties

Compound Name6-chloro-9-(oxan-2-yl)purine;methyl 4-[[[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]benzoate;methyl 4-[[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]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 CID158382414
Molecular FormulaC103H107ClN20O13
Molecular Weight1868.57 g/mol
Exact Mass1866.80
IUPAC Name6-chloro-9-(oxan-2-yl)purine;methyl 4-[[[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]benzoate;methyl 4-[[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]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
SMILESCC[C@H](N)c1nc2cccc(NCc3ccc(C(=O)OC)cc3)c2c(=O)n1-c1ccccc1.CC[C@H](NC(=O)OC(C)(C)C)c1nc2cccc(NCc3ccc(C(=O)OC)cc3)c2c(=O)n1-c1ccccc1.CC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1nc2cccc(NCc3ccc(C(=O)OC)cc3)c2c(=O)n1-c1ccccc1.Clc1ncnc2c1ncn2C1CCCCO1
InChIInChI=1S/C36H36N8O4.C31H34N4O5.C26H26N4O3.C10H11ClN4O/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;1-6-23(34-30(38)40-31(2,3)4)27-33-25-14-10-13-24(26(25)28(36)35(27)22-11-8-7-9-12-22)32-19-20-15-17-21(18-16-20)29(37)39-5;1-3-20(27)24-29-22-11-7-10-21(23(22)25(31)30(24)19-8-5-4-6-9-19)28-16-17-12-14-18(15-13-17)26(32)33-2;11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7/h4-6,9-13,15-18,21-22,26,29,37H,3,7-8,14,19-20H2,1-2H3,(H,38,39,41);7-18,23,32H,6,19H2,1-5H3,(H,34,38);4-15,20,28H,3,16,27H2,1-2H3;5-7H,1-4H2/t26-,29?;23-;20-;/m000./s1
InChIKeyGVYOMMLYRVZIBL-IBAXIPHGSA-N
XLogP18.32
TPSA401.70 Ų
H-Bond Donors6
H-Bond Acceptors32
Rotatable Bonds26
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001868.57
LogP ≤ 518.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze 6-chloro-9-(oxan-2-yl)purine;methyl 4-[[[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]benzoate;methyl 4-[[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]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 with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 2-[[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]amino]benzoate;dihydrochloride
CID 69020282
Ethyl 2-[[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]amino]benzoate
CID 69020283
9-Iodophosphanylpurin-6-amine;methyl 4-[[(4-oxo-3-phenyl-2-propylquinazolin-5-yl)amino]methyl]benzoate
CID 142506149
9-Iodopurin-6-amine;methyl 4-[[(4-oxo-3-phenyl-2-propylquinazolin-5-yl)amino]methyl]benzoate
CID 142506272
methyl 4-[2-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]ethyl]benzoate
CID 146585679
Methyl 4-[2-[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]ethyl]benzoate
CID 146585680
methyl 4-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylamino]methyl]benzoate
CID 146585681
Methyl 4-[[[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylamino]methyl]benzoate
CID 146585682
methyl 6-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]hexanoate
CID 146585694
methyl 4-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylcarbamoyl]benzoate
CID 146585696
Methyl 4-[[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylcarbamoyl]benzoate
CID 146585698
methyl 6-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-3-carboxylate
CID 146585703

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-(oxan-2-yl)purine;methyl 4-[[[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]benzoate;methyl 4-[[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]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?
The IUPAC name of 6-chloro-9-(oxan-2-yl)purine;methyl 4-[[[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]benzoate;methyl 4-[[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]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 (CID 158382414) is 6-chloro-9-(oxan-2-yl)purine;methyl 4-[[[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]benzoate;methyl 4-[[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]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.
What is the SMILES notation for 6-chloro-9-(oxan-2-yl)purine;methyl 4-[[[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]benzoate;methyl 4-[[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]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?
The canonical SMILES for 6-chloro-9-(oxan-2-yl)purine;methyl 4-[[[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]benzoate;methyl 4-[[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]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 is CC[C@H](N)c1nc2cccc(NCc3ccc(C(=O)OC)cc3)c2c(=O)n1-c1ccccc1.CC[C@H](NC(=O)OC(C)(C)C)c1nc2cccc(NCc3ccc(C(=O)OC)cc3)c2c(=O)n1-c1ccccc1.CC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1nc2cccc(NCc3ccc(C(=O)OC)cc3)c2c(=O)n1-c1ccccc1.Clc1ncnc2c1ncn2C1CCCCO1.
What is the InChIKey of 6-chloro-9-(oxan-2-yl)purine;methyl 4-[[[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]benzoate;methyl 4-[[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]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?
The InChIKey is GVYOMMLYRVZIBL-IBAXIPHGSA-N. The full InChI is InChI=1S/C36H36N8O4.C31H34N4O5.C26H26N4O3.C10H11ClN4O/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;1-6-23(34-30(38)40-31(2,3)4)27-33-25-14-10-13-24(26(25)28(36)35(27)22-11-8-7-9-12-22)32-19-20-15-17-21(18-16-20)29(37)39-5;1-3-20(27)24-29-22-11-7-10-21(23(22)25(31)30(24)19-8-5-4-6-9-19)28-16-17-12-14-18(15-13-17)26(32)33-2;11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7/h4-6,9-13,15-18,21-22,26,29,37H,3,7-8,14,19-20H2,1-2H3,(H,38,39,41);7-18,23,32H,6,19H2,1-5H3,(H,34,38);4-15,20,28H,3,16,27H2,1-2H3;5-7H,1-4H2/t26-,29?;23-;20-;/m000./s1.
What are the key properties of 6-chloro-9-(oxan-2-yl)purine;methyl 4-[[[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]benzoate;methyl 4-[[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]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?
6-chloro-9-(oxan-2-yl)purine;methyl 4-[[[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]benzoate;methyl 4-[[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]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 1868.57 g/mol, XLogP of 18.32, 26 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-(oxan-2-yl)purine;methyl 4-[[[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]benzoate;methyl 4-[[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]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 is sourced from PubChem (CID 158382414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).