ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate

C81H98N18O10 — CID 158947548

IUPACethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate
SMILESCCCCNc1nc(NC(=O)c2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)OCC.CCOC(=O)Cn1cnc2c(N3CCOCC3)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21.CCOC(=O)Cn1cnc2c(NCc3ccccc3)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C29H32N6O3.C26H32N6O4.C26H34N6O3/c1-2-38-24(36)18-35-19-31-25-26(30-17-20-9-5-3-6-10-20)32-29(33-27(25)35)34-28(37)23-15-13-22(14-16-23)21-11-7-4-8-12-21;1-2-36-21(33)16-32-17-27-22-23(31-12-14-35-15-13-31)28-26(29-24(22)32)30-25(34)20-10-8-19(9-11-20)18-6-4-3-5-7-18;1-3-5-15-27-23-22-24(32(17-28-22)16-21(33)35-4-2)30-26(29-23)31-25(34)20-13-11-19(12-14-20)18-9-7-6-8-10-18/h3,5-6,9-10,13-16,19,21H,2,4,7-8,11-12,17-18H2,1H3,(H2,30,32,33,34,37);8-11,17-18H,2-7,12-16H2,1H3,(H,28,29,30,34);11-14,17-18H,3-10,15-16H2,1-2H3,(H2,27,29,30,31,34)
InChIKeyJKZXBECLVJYVNK-UHFFFAOYSA-N
MW1483.79 g/mol
LogP13.73
Rot. Bonds26

About ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate

ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate (PubChem CID 158947548) has the molecular formula C81H98N18O10 and a molecular weight of 1483.79 g/mol. Its IUPAC name is ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate
PubChem CID158947548
Molecular FormulaC81H98N18O10
Molecular Weight1483.79 g/mol
Exact Mass1482.77
IUPAC Nameethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate
SMILESCCCCNc1nc(NC(=O)c2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)OCC.CCOC(=O)Cn1cnc2c(N3CCOCC3)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21.CCOC(=O)Cn1cnc2c(NCc3ccccc3)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C29H32N6O3.C26H32N6O4.C26H34N6O3/c1-2-38-24(36)18-35-19-31-25-26(30-17-20-9-5-3-6-10-20)32-29(33-27(25)35)34-28(37)23-15-13-22(14-16-23)21-11-7-4-8-12-21;1-2-36-21(33)16-32-17-27-22-23(31-12-14-35-15-13-31)28-26(29-24(22)32)30-25(34)20-10-8-19(9-11-20)18-6-4-3-5-7-18;1-3-5-15-27-23-22-24(32(17-28-22)16-21(33)35-4-2)30-26(29-23)31-25(34)20-13-11-19(12-14-20)18-9-7-6-8-10-18/h3,5-6,9-10,13-16,19,21H,2,4,7-8,11-12,17-18H2,1H3,(H2,30,32,33,34,37);8-11,17-18H,2-7,12-16H2,1H3,(H,28,29,30,34);11-14,17-18H,3-10,15-16H2,1-2H3,(H2,27,29,30,31,34)
InChIKeyJKZXBECLVJYVNK-UHFFFAOYSA-N
XLogP13.73
TPSA333.53 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds26
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001483.79
LogP ≤ 513.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate with MolForge

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Related Compounds

2-(6-(benzylamino)-2-(4-cyclohexylbenzamido)-9H-purin-9-yl)acetic acid
CID 53316473
2-(2-(4-cyclohexylbenzamido)-6-morpholino-9H-purin-9-yl)acetic acid
CID 53325722
US9718828, Example, 110
CID 71223078
US9718828, Example, 196
CID 71223117
Ethyl 2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]acetate
CID 155569001
(4-Methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone
CID 117080577
Methyl 4-[[2-[4-[2-[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-3-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-7-yl]ethylcarbamoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperazine-1-carboxylate
CID 154965464
[4-[9-Cyclohexyl-6-(2-morpholin-4-ylethylamino)purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117078966
1-[2-[2-[4-(4-Methylpiperazine-1-carbonyl)phenyl]-6-(4-morpholin-4-ylanilino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117079235
(4-Methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-propan-2-ylpurin-8-yl]phenyl]methanone
CID 117080045
(4-Methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-propan-2-ylpurin-2-yl]phenyl]methanone
CID 117084129
(4-Methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-phenylpurin-2-yl]phenyl]methanone
CID 117091893

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate?
The IUPAC name of ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate (CID 158947548) is ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate?
The canonical SMILES for ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate is CCCCNc1nc(NC(=O)c2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)OCC.CCOC(=O)Cn1cnc2c(N3CCOCC3)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21.CCOC(=O)Cn1cnc2c(NCc3ccccc3)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate?
The InChIKey is JKZXBECLVJYVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3.C26H32N6O4.C26H34N6O3/c1-2-38-24(36)18-35-19-31-25-26(30-17-20-9-5-3-6-10-20)32-29(33-27(25)35)34-28(37)23-15-13-22(14-16-23)21-11-7-4-8-12-21;1-2-36-21(33)16-32-17-27-22-23(31-12-14-35-15-13-31)28-26(29-24(22)32)30-25(34)20-10-8-19(9-11-20)18-6-4-3-5-7-18;1-3-5-15-27-23-22-24(32(17-28-22)16-21(33)35-4-2)30-26(29-23)31-25(34)20-13-11-19(12-14-20)18-9-7-6-8-10-18/h3,5-6,9-10,13-16,19,21H,2,4,7-8,11-12,17-18H2,1H3,(H2,30,32,33,34,37);8-11,17-18H,2-7,12-16H2,1H3,(H,28,29,30,34);11-14,17-18H,3-10,15-16H2,1-2H3,(H2,27,29,30,31,34).
What are the key properties of ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate?
ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate has a molecular weight of 1483.79 g/mol, XLogP of 13.73, 26 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate is sourced from PubChem (CID 158947548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).