6-chloro-9-(oxan-2-yl)purine;ethyl 4-[2-[(1S)-1-aminopropyl]quinazolin-4-yl]benzoate;ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate;ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate

C85H92ClN17O10 — CID 157456448

IUPAC6-chloro-9-(oxan-2-yl)purine;ethyl 4-[2-[(1S)-1-aminopropyl]quinazolin-4-yl]benzoate;ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate;ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nc([C@@H](N)CC)nc3ccccc23)cc1.CCOC(=O)c1ccc(-c2nc([C@H](CC)NC(=O)OC(C)(C)C)nc3ccccc23)cc1.CCOC(=O)c1ccc(-c2nc([C@H](CC)Nc3ncnc4c3ncn4C3CCCCO3)nc3ccccc23)cc1.Clc1ncnc2c1ncn2C1CCCCO1
InChIInChI=1S/C30H31N7O3.C25H29N3O4.C20H21N3O2.C10H11ClN4O/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;1-6-19(27-24(30)32-25(3,4)5)22-26-20-11-9-8-10-18(20)21(28-22)16-12-14-17(15-13-16)23(29)31-7-2;1-3-16(21)19-22-17-8-6-5-7-15(17)18(23-19)13-9-11-14(12-10-13)20(24)25-4-2;11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7/h5-6,9-10,12-15,17-18,22,24H,3-4,7-8,11,16H2,1-2H3,(H,31,32,34);8-15,19H,6-7H2,1-5H3,(H,27,30);5-12,16H,3-4,21H2,1-2H3;5-7H,1-4H2/t22-,24?;19-;16-;/m000./s1
InChIKeyBTKHJWLERSSIBW-JFOQJCAVSA-N
MW1547.23 g/mol
LogP17.39
Rot. Bonds20

About 6-chloro-9-(oxan-2-yl)purine;ethyl 4-[2-[(1S)-1-aminopropyl]quinazolin-4-yl]benzoate;ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate;ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate

6-chloro-9-(oxan-2-yl)purine;ethyl 4-[2-[(1S)-1-aminopropyl]quinazolin-4-yl]benzoate;ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]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 157456448) has the molecular formula C85H92ClN17O10 and a molecular weight of 1547.23 g/mol. Its IUPAC name is 6-chloro-9-(oxan-2-yl)purine;ethyl 4-[2-[(1S)-1-aminopropyl]quinazolin-4-yl]benzoate;ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate;ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate.

Molecular Properties

Compound Name6-chloro-9-(oxan-2-yl)purine;ethyl 4-[2-[(1S)-1-aminopropyl]quinazolin-4-yl]benzoate;ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate;ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate
PubChem CID157456448
Molecular FormulaC85H92ClN17O10
Molecular Weight1547.23 g/mol
Exact Mass1545.69
IUPAC Name6-chloro-9-(oxan-2-yl)purine;ethyl 4-[2-[(1S)-1-aminopropyl]quinazolin-4-yl]benzoate;ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate;ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nc([C@@H](N)CC)nc3ccccc23)cc1.CCOC(=O)c1ccc(-c2nc([C@H](CC)NC(=O)OC(C)(C)C)nc3ccccc23)cc1.CCOC(=O)c1ccc(-c2nc([C@H](CC)Nc3ncnc4c3ncn4C3CCCCO3)nc3ccccc23)cc1.Clc1ncnc2c1ncn2C1CCCCO1
InChIInChI=1S/C30H31N7O3.C25H29N3O4.C20H21N3O2.C10H11ClN4O/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;1-6-19(27-24(30)32-25(3,4)5)22-26-20-11-9-8-10-18(20)21(28-22)16-12-14-17(15-13-16)23(29)31-7-2;1-3-16(21)19-22-17-8-6-5-7-15(17)18(23-19)13-9-11-14(12-10-13)20(24)25-4-2;11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7/h5-6,9-10,12-15,17-18,22,24H,3-4,7-8,11,16H2,1-2H3,(H,31,32,34);8-15,19H,6-7H2,1-5H3,(H,27,30);5-12,16H,3-4,21H2,1-2H3;5-7H,1-4H2/t22-,24?;19-;16-;/m000./s1
InChIKeyBTKHJWLERSSIBW-JFOQJCAVSA-N
XLogP17.39
TPSA338.28 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds20
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001547.23
LogP ≤ 517.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 6-chloro-9-(oxan-2-yl)purine;ethyl 4-[2-[(1S)-1-aminopropyl]quinazolin-4-yl]benzoate;ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate;ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate with MolForge

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Related Compounds

6-chloro-4-N-[3-(quinazolin-2-ylmethyl)cyclobutyl]pyrimidine-4,5-diamine;methyl 4-[5-amino-6-[[3-(quinazolin-2-ylmethyl)cyclobutyl]amino]pyrimidin-4-yl]benzoate;methyl 4-[9-[3-(quinazolin-2-ylmethyl)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate
CID 158535928
N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)-9-propan-2-ylpurin-6-amine;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 168458926
Ethyl 4-[[6-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-9-(oxan-2-yl)purin-2-yl]amino]benzoate
CID 68480651
methyl 4-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]benzoate
CID 146633548
ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate
CID 146633861
N-[2-(dimethylamino)ethyl]-2,9,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene-11-carboxamide;N',N'-dimethylethane-1,2-diamine;ethyl 2,9,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene-11-carboxylate
CID 157126030
ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate;N-hydroxy-4-[2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-yl]benzamide;1-iodopropane;vanadium
CID 157187444
4-anilino-6-(ethylcarbamoylamino)-N-(3-methylimidazo[4,5-b]pyridin-6-yl)pyridine-3-carboxamide;4-anilino-6-(ethylcarbamoylamino)-N-(2-methyl-4-pyridinyl)pyridine-3-carboxamide;4-anilino-6-(ethylcarbamoylamino)-N-(5-methyl-3-pyridinyl)pyridine-3-carboxamide;4-anilino-6-(ethylcarbamoylamino)-N-quinolin-3-ylpyridine-3-carboxamide;methyl 5-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]pyridine-3-carboxylate
CID 157388687
6-chloro-9-(oxan-2-yl)purine;methyl 4-[2-[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]ethyl]benzoate;methyl 4-[2-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]ethyl]benzoate;methyl 4-[2-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]ethyl]benzoate
CID 157509097
4-acetylbenzoic acid;5-[[(4-acetylphenyl)methylamino]methyl]-2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-3-phenylquinazolin-4-one;5-(aminomethyl)-2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-3-phenylquinazolin-4-one
CID 157929815
2-benzyl-3-(2-methylpropoxycarbonylamino)propanoic acid;4-[(dimethylamino)methyl]benzoic acid;4-[(dimethylamino)methyl]-N-[6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-yl]benzamide;2-methylpropyl N-[2-benzyl-3-[[6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-yl]amino]-3-oxopropyl]carbamate
CID 157932861
6-chloro-9-(oxan-2-yl)purine;methyl 4-[[[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]benzoate;methyl 6-[[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-3-carboxylate;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 157958788

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-(oxan-2-yl)purine;ethyl 4-[2-[(1S)-1-aminopropyl]quinazolin-4-yl]benzoate;ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate;ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate?
The IUPAC name of 6-chloro-9-(oxan-2-yl)purine;ethyl 4-[2-[(1S)-1-aminopropyl]quinazolin-4-yl]benzoate;ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate;ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate (CID 157456448) is 6-chloro-9-(oxan-2-yl)purine;ethyl 4-[2-[(1S)-1-aminopropyl]quinazolin-4-yl]benzoate;ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate;ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate.
What is the SMILES notation for 6-chloro-9-(oxan-2-yl)purine;ethyl 4-[2-[(1S)-1-aminopropyl]quinazolin-4-yl]benzoate;ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate;ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate?
The canonical SMILES for 6-chloro-9-(oxan-2-yl)purine;ethyl 4-[2-[(1S)-1-aminopropyl]quinazolin-4-yl]benzoate;ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate;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](N)CC)nc3ccccc23)cc1.CCOC(=O)c1ccc(-c2nc([C@H](CC)NC(=O)OC(C)(C)C)nc3ccccc23)cc1.CCOC(=O)c1ccc(-c2nc([C@H](CC)Nc3ncnc4c3ncn4C3CCCCO3)nc3ccccc23)cc1.Clc1ncnc2c1ncn2C1CCCCO1.
What is the InChIKey of 6-chloro-9-(oxan-2-yl)purine;ethyl 4-[2-[(1S)-1-aminopropyl]quinazolin-4-yl]benzoate;ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate;ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate?
The InChIKey is BTKHJWLERSSIBW-JFOQJCAVSA-N. The full InChI is InChI=1S/C30H31N7O3.C25H29N3O4.C20H21N3O2.C10H11ClN4O/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;1-6-19(27-24(30)32-25(3,4)5)22-26-20-11-9-8-10-18(20)21(28-22)16-12-14-17(15-13-16)23(29)31-7-2;1-3-16(21)19-22-17-8-6-5-7-15(17)18(23-19)13-9-11-14(12-10-13)20(24)25-4-2;11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7/h5-6,9-10,12-15,17-18,22,24H,3-4,7-8,11,16H2,1-2H3,(H,31,32,34);8-15,19H,6-7H2,1-5H3,(H,27,30);5-12,16H,3-4,21H2,1-2H3;5-7H,1-4H2/t22-,24?;19-;16-;/m000./s1.
What are the key properties of 6-chloro-9-(oxan-2-yl)purine;ethyl 4-[2-[(1S)-1-aminopropyl]quinazolin-4-yl]benzoate;ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate;ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate?
6-chloro-9-(oxan-2-yl)purine;ethyl 4-[2-[(1S)-1-aminopropyl]quinazolin-4-yl]benzoate;ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]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 1547.23 g/mol, XLogP of 17.39, 20 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-(oxan-2-yl)purine;ethyl 4-[2-[(1S)-1-aminopropyl]quinazolin-4-yl]benzoate;ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate;ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate is sourced from PubChem (CID 157456448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).