2-[6-(2-amino-4-methylpyrimidin-5-yl)-2-chloropurin-9-yl]ethanol;2-[6-(2-amino-4-methylpyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethanol;2-(2,6-dichloropurin-9-yl)ethanol;4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

C46H56BCl3N22O6 — CID 162205550

IUPAC2-[6-(2-amino-4-methylpyrimidin-5-yl)-2-chloropurin-9-yl]ethanol;2-[6-(2-amino-4-methylpyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethanol;2-(2,6-dichloropurin-9-yl)ethanol;4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
SMILESCc1nc(N)ncc1-c1nc(Cl)nc2c1ncn2CCO.Cc1nc(N)ncc1-c1nc(N2CCOCC2)nc2c1ncn2CCO.Cc1nc(N)ncc1B1OC(C)(C)C(C)(C)O1.OCCn1cnc2c(Cl)nc(Cl)nc21
InChIInChI=1S/C16H20N8O2.C12H12ClN7O.C11H18BN3O2.C7H6Cl2N4O/c1-10-11(8-18-15(17)20-10)12-13-14(24(2-5-25)9-19-13)22-16(21-12)23-3-6-26-7-4-23;1-6-7(4-15-12(14)17-6)8-9-10(19-11(13)18-8)20(2-3-21)5-16-9;1-7-8(6-14-9(13)15-7)12-16-10(2,3)11(4,5)17-12;8-5-4-6(12-7(9)11-5)13(1-2-14)3-10-4/h8-9,25H,2-7H2,1H3,(H2,17,18,20);4-5,21H,2-3H2,1H3,(H2,14,15,17);6H,1-5H3,(H2,13,14,15);3,14H,1-2H2
InChIKeyZSDJATTXPILQRG-UHFFFAOYSA-N
MW1130.27 g/mol
LogP2.61
Rot. Bonds10

About 2-[6-(2-amino-4-methylpyrimidin-5-yl)-2-chloropurin-9-yl]ethanol;2-[6-(2-amino-4-methylpyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethanol;2-(2,6-dichloropurin-9-yl)ethanol;4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

2-[6-(2-amino-4-methylpyrimidin-5-yl)-2-chloropurin-9-yl]ethanol;2-[6-(2-amino-4-methylpyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethanol;2-(2,6-dichloropurin-9-yl)ethanol;4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (PubChem CID 162205550) has the molecular formula C46H56BCl3N22O6 and a molecular weight of 1130.27 g/mol. Its IUPAC name is 2-[6-(2-amino-4-methylpyrimidin-5-yl)-2-chloropurin-9-yl]ethanol;2-[6-(2-amino-4-methylpyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethanol;2-(2,6-dichloropurin-9-yl)ethanol;4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name2-[6-(2-amino-4-methylpyrimidin-5-yl)-2-chloropurin-9-yl]ethanol;2-[6-(2-amino-4-methylpyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethanol;2-(2,6-dichloropurin-9-yl)ethanol;4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
PubChem CID162205550
Molecular FormulaC46H56BCl3N22O6
Molecular Weight1130.27 g/mol
Exact Mass1128.39
IUPAC Name2-[6-(2-amino-4-methylpyrimidin-5-yl)-2-chloropurin-9-yl]ethanol;2-[6-(2-amino-4-methylpyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethanol;2-(2,6-dichloropurin-9-yl)ethanol;4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
SMILESCc1nc(N)ncc1-c1nc(Cl)nc2c1ncn2CCO.Cc1nc(N)ncc1-c1nc(N2CCOCC2)nc2c1ncn2CCO.Cc1nc(N)ncc1B1OC(C)(C)C(C)(C)O1.OCCn1cnc2c(Cl)nc(Cl)nc21
InChIInChI=1S/C16H20N8O2.C12H12ClN7O.C11H18BN3O2.C7H6Cl2N4O/c1-10-11(8-18-15(17)20-10)12-13-14(24(2-5-25)9-19-13)22-16(21-12)23-3-6-26-7-4-23;1-6-7(4-15-12(14)17-6)8-9-10(19-11(13)18-8)20(2-3-21)5-16-9;1-7-8(6-14-9(13)15-7)12-16-10(2,3)11(4,5)17-12;8-5-4-6(12-7(9)11-5)13(1-2-14)3-10-4/h8-9,25H,2-7H2,1H3,(H2,17,18,20);4-5,21H,2-3H2,1H3,(H2,14,15,17);6H,1-5H3,(H2,13,14,15);3,14H,1-2H2
InChIKeyZSDJATTXPILQRG-UHFFFAOYSA-N
XLogP2.61
TPSA377.82 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001130.27
LogP ≤ 52.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 2-[6-(2-amino-4-methylpyrimidin-5-yl)-2-chloropurin-9-yl]ethanol;2-[6-(2-amino-4-methylpyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethanol;2-(2,6-dichloropurin-9-yl)ethanol;4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine with MolForge

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Related Compounds

5-[9-[2-Methoxy-1-[[5-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]pyrimidin-2-yl]amino]ethyl]-2-morpholin-4-ylpurin-6-yl]-4-methylpyrimidin-2-amine
CID 70267469
N-[1-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-2-methoxyethyl]-5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)-4-methylpyrimidin-2-amine
CID 70268772
5-[2-Morpholin-4-yl-9-[1-[[5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-yl]amino]propyl]purin-6-yl]pyrimidin-2-amine
CID 70269089
Bis[2-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-4-methylpiperazin-1-yl]methanone
CID 141253943
5-[9-[1-Methoxy-3-[[5-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-morpholin-4-ylpurin-6-yl]-4-methylpyrimidin-2-amine
CID 143785491
N-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-3-methoxypropyl]-5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)-4-methylpyrimidin-2-amine
CID 143785500
5-[2-Morpholin-4-yl-9-[1-[[5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-yl]amino]butan-2-yl]purin-6-yl]pyrimidin-2-amine
CID 143785501
N-[2-[6-(2-aminopyrimidin-5-yl)-2-chloropurin-9-yl]ethyl]methanesulfonamide;N-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]methanesulfonamide;2,6-dichloro-7H-purine;N-[2-(2,6-dichloropurin-9-yl)ethyl]methanesulfonamide;N-(2-hydroxyethyl)methanesulfonamide;methane
CID 157291432
5-[2-chloro-9-(2-pyridin-3-ylethyl)purin-6-yl]pyrimidin-2-amine;2,6-dichloro-7H-purine;2,6-dichloro-9-(2-pyridin-3-ylethyl)purine;methane;5-[2-morpholin-4-yl-9-(2-pyridin-3-ylethyl)purin-6-yl]pyrimidin-2-amine;2-pyridin-3-ylethanol
CID 157550358
1-[2-[3-(2-Amino-5-chloropyrimidin-4-yl)-1-(2-hydroxy-2-methylpropyl)pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopropan-1-ol;4-[3-(2-amino-5-chloropyrimidin-4-yl)-1-(2-hydroxy-2-methylpropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-chloropyrimidin-4-yl)-1-(2-methoxyethyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-aminopyrimidin-4-yl)-1-(2-methoxyethyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol
CID 157568819
tert-butyl 4-[6-(2-aminopyrimidin-5-yl)-2-chloropurin-9-yl]piperidine-1-carboxylate;tert-butyl 4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate;tert-butyl 4-(2,6-dichloropurin-9-yl)piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;2,6-dichloro-7H-purine;methane
CID 157647533
2,6-Dichloro-9-(1-methoxypropan-2-yl)purine;5-[9-(1-methoxypropan-2-yl)-2-morpholin-4-ylpurin-6-yl]pyridin-2-amine
CID 157901777

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-amino-4-methylpyrimidin-5-yl)-2-chloropurin-9-yl]ethanol;2-[6-(2-amino-4-methylpyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethanol;2-(2,6-dichloropurin-9-yl)ethanol;4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The IUPAC name of 2-[6-(2-amino-4-methylpyrimidin-5-yl)-2-chloropurin-9-yl]ethanol;2-[6-(2-amino-4-methylpyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethanol;2-(2,6-dichloropurin-9-yl)ethanol;4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (CID 162205550) is 2-[6-(2-amino-4-methylpyrimidin-5-yl)-2-chloropurin-9-yl]ethanol;2-[6-(2-amino-4-methylpyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethanol;2-(2,6-dichloropurin-9-yl)ethanol;4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.
What is the SMILES notation for 2-[6-(2-amino-4-methylpyrimidin-5-yl)-2-chloropurin-9-yl]ethanol;2-[6-(2-amino-4-methylpyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethanol;2-(2,6-dichloropurin-9-yl)ethanol;4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The canonical SMILES for 2-[6-(2-amino-4-methylpyrimidin-5-yl)-2-chloropurin-9-yl]ethanol;2-[6-(2-amino-4-methylpyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethanol;2-(2,6-dichloropurin-9-yl)ethanol;4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is Cc1nc(N)ncc1-c1nc(Cl)nc2c1ncn2CCO.Cc1nc(N)ncc1-c1nc(N2CCOCC2)nc2c1ncn2CCO.Cc1nc(N)ncc1B1OC(C)(C)C(C)(C)O1.OCCn1cnc2c(Cl)nc(Cl)nc21.
What is the InChIKey of 2-[6-(2-amino-4-methylpyrimidin-5-yl)-2-chloropurin-9-yl]ethanol;2-[6-(2-amino-4-methylpyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethanol;2-(2,6-dichloropurin-9-yl)ethanol;4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The InChIKey is ZSDJATTXPILQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N8O2.C12H12ClN7O.C11H18BN3O2.C7H6Cl2N4O/c1-10-11(8-18-15(17)20-10)12-13-14(24(2-5-25)9-19-13)22-16(21-12)23-3-6-26-7-4-23;1-6-7(4-15-12(14)17-6)8-9-10(19-11(13)18-8)20(2-3-21)5-16-9;1-7-8(6-14-9(13)15-7)12-16-10(2,3)11(4,5)17-12;8-5-4-6(12-7(9)11-5)13(1-2-14)3-10-4/h8-9,25H,2-7H2,1H3,(H2,17,18,20);4-5,21H,2-3H2,1H3,(H2,14,15,17);6H,1-5H3,(H2,13,14,15);3,14H,1-2H2.
What are the key properties of 2-[6-(2-amino-4-methylpyrimidin-5-yl)-2-chloropurin-9-yl]ethanol;2-[6-(2-amino-4-methylpyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethanol;2-(2,6-dichloropurin-9-yl)ethanol;4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
2-[6-(2-amino-4-methylpyrimidin-5-yl)-2-chloropurin-9-yl]ethanol;2-[6-(2-amino-4-methylpyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethanol;2-(2,6-dichloropurin-9-yl)ethanol;4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine has a molecular weight of 1130.27 g/mol, XLogP of 2.61, 10 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-amino-4-methylpyrimidin-5-yl)-2-chloropurin-9-yl]ethanol;2-[6-(2-amino-4-methylpyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethanol;2-(2,6-dichloropurin-9-yl)ethanol;4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 162205550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).