1-[6-(2-aminopyrimidin-5-yl)-2-chloropurin-9-yl]-2-methylpropan-2-ol;1-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-2-methylpropan-2-ol;2,6-dichloro-7H-purine;1-(2,6-dichloropurin-9-yl)-2-methylpropan-2-ol;ethyl 2-bromoacetate;ethyl 2-(2,6-dichloropurin-9-yl)acetate;methane

C58H67BrCl7N27O8 — CID 159523019

IUPAC1-[6-(2-aminopyrimidin-5-yl)-2-chloropurin-9-yl]-2-methylpropan-2-ol;1-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-2-methylpropan-2-ol;2,6-dichloro-7H-purine;1-(2,6-dichloropurin-9-yl)-2-methylpropan-2-ol;ethyl 2-bromoacetate;ethyl 2-(2,6-dichloropurin-9-yl)acetate;methane
SMILESC.CC(C)(O)Cn1cnc2c(-c3cnc(N)nc3)nc(Cl)nc21.CC(C)(O)Cn1cnc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21.CC(C)(O)Cn1cnc2c(Cl)nc(Cl)nc21.CCOC(=O)CBr.CCOC(=O)Cn1cnc2c(Cl)nc(Cl)nc21.Clc1nc(Cl)c2[nH]cnc2n1
InChIInChI=1S/C17H22N8O2.C13H14ClN7O.C9H8Cl2N4O2.C9H10Cl2N4O.C5H2Cl2N4.C4H7BrO2.CH4/c1-17(2,26)9-25-10-21-13-12(11-7-19-15(18)20-8-11)22-16(23-14(13)25)24-3-5-27-6-4-24;1-13(2,22)5-21-6-18-9-8(19-11(14)20-10(9)21)7-3-16-12(15)17-4-7;1-2-17-5(16)3-15-4-12-6-7(10)13-9(11)14-8(6)15;1-9(2,16)3-15-4-12-5-6(10)13-8(11)14-7(5)15;6-3-2-4(9-1-8-2)11-5(7)10-3;1-2-7-4(6)3-5;/h7-8,10,26H,3-6,9H2,1-2H3,(H2,18,19,20);3-4,6,22H,5H2,1-2H3,(H2,15,16,17);4H,2-3H2,1H3;4,16H,3H2,1-2H3;1H,(H,8,9,10,11);2-3H2,1H3;1H4
InChIKeyMCAUMCFMURTPMN-UHFFFAOYSA-N
MW1598.43 g/mol
LogP8.60
Rot. Bonds14

About 1-[6-(2-aminopyrimidin-5-yl)-2-chloropurin-9-yl]-2-methylpropan-2-ol;1-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-2-methylpropan-2-ol;2,6-dichloro-7H-purine;1-(2,6-dichloropurin-9-yl)-2-methylpropan-2-ol;ethyl 2-bromoacetate;ethyl 2-(2,6-dichloropurin-9-yl)acetate;methane

1-[6-(2-aminopyrimidin-5-yl)-2-chloropurin-9-yl]-2-methylpropan-2-ol;1-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-2-methylpropan-2-ol;2,6-dichloro-7H-purine;1-(2,6-dichloropurin-9-yl)-2-methylpropan-2-ol;ethyl 2-bromoacetate;ethyl 2-(2,6-dichloropurin-9-yl)acetate;methane (PubChem CID 159523019) has the molecular formula C58H67BrCl7N27O8 and a molecular weight of 1598.43 g/mol. Its IUPAC name is 1-[6-(2-aminopyrimidin-5-yl)-2-chloropurin-9-yl]-2-methylpropan-2-ol;1-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-2-methylpropan-2-ol;2,6-dichloro-7H-purine;1-(2,6-dichloropurin-9-yl)-2-methylpropan-2-ol;ethyl 2-bromoacetate;ethyl 2-(2,6-dichloropurin-9-yl)acetate;methane.

Molecular Properties

Compound Name1-[6-(2-aminopyrimidin-5-yl)-2-chloropurin-9-yl]-2-methylpropan-2-ol;1-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-2-methylpropan-2-ol;2,6-dichloro-7H-purine;1-(2,6-dichloropurin-9-yl)-2-methylpropan-2-ol;ethyl 2-bromoacetate;ethyl 2-(2,6-dichloropurin-9-yl)acetate;methane
PubChem CID159523019
Molecular FormulaC58H67BrCl7N27O8
Molecular Weight1598.43 g/mol
Exact Mass1593.27
IUPAC Name1-[6-(2-aminopyrimidin-5-yl)-2-chloropurin-9-yl]-2-methylpropan-2-ol;1-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-2-methylpropan-2-ol;2,6-dichloro-7H-purine;1-(2,6-dichloropurin-9-yl)-2-methylpropan-2-ol;ethyl 2-bromoacetate;ethyl 2-(2,6-dichloropurin-9-yl)acetate;methane
SMILESC.CC(C)(O)Cn1cnc2c(-c3cnc(N)nc3)nc(Cl)nc21.CC(C)(O)Cn1cnc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21.CC(C)(O)Cn1cnc2c(Cl)nc(Cl)nc21.CCOC(=O)CBr.CCOC(=O)Cn1cnc2c(Cl)nc(Cl)nc21.Clc1nc(Cl)c2[nH]cnc2n1
InChIInChI=1S/C17H22N8O2.C13H14ClN7O.C9H8Cl2N4O2.C9H10Cl2N4O.C5H2Cl2N4.C4H7BrO2.CH4/c1-17(2,26)9-25-10-21-13-12(11-7-19-15(18)20-8-11)22-16(23-14(13)25)24-3-5-27-6-4-24;1-13(2,22)5-21-6-18-9-8(19-11(14)20-10(9)21)7-3-16-12(15)17-4-7;1-2-17-5(16)3-15-4-12-6-7(10)13-9(11)14-8(6)15;1-9(2,16)3-15-4-12-5-6(10)13-8(11)14-7(5)15;6-3-2-4(9-1-8-2)11-5(7)10-3;1-2-7-4(6)3-5;/h7-8,10,26H,3-6,9H2,1-2H3,(H2,18,19,20);3-4,6,22H,5H2,1-2H3,(H2,15,16,17);4H,2-3H2,1H3;4,16H,3H2,1-2H3;1H,(H,8,9,10,11);2-3H2,1H3;1H4
InChIKeyMCAUMCFMURTPMN-UHFFFAOYSA-N
XLogP8.60
TPSA458.22 Ų
H-Bond Donors6
H-Bond Acceptors34
Rotatable Bonds14
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001598.43
LogP ≤ 58.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze 1-[6-(2-aminopyrimidin-5-yl)-2-chloropurin-9-yl]-2-methylpropan-2-ol;1-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-2-methylpropan-2-ol;2,6-dichloro-7H-purine;1-(2,6-dichloropurin-9-yl)-2-methylpropan-2-ol;ethyl 2-bromoacetate;ethyl 2-(2,6-dichloropurin-9-yl)acetate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-aminopyrimidin-5-yl)-2-chloropurin-9-yl]-2-methylpropan-2-ol;1-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-2-methylpropan-2-ol;2,6-dichloro-7H-purine;1-(2,6-dichloropurin-9-yl)-2-methylpropan-2-ol;ethyl 2-bromoacetate;ethyl 2-(2,6-dichloropurin-9-yl)acetate;methane?
The IUPAC name of 1-[6-(2-aminopyrimidin-5-yl)-2-chloropurin-9-yl]-2-methylpropan-2-ol;1-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-2-methylpropan-2-ol;2,6-dichloro-7H-purine;1-(2,6-dichloropurin-9-yl)-2-methylpropan-2-ol;ethyl 2-bromoacetate;ethyl 2-(2,6-dichloropurin-9-yl)acetate;methane (CID 159523019) is 1-[6-(2-aminopyrimidin-5-yl)-2-chloropurin-9-yl]-2-methylpropan-2-ol;1-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-2-methylpropan-2-ol;2,6-dichloro-7H-purine;1-(2,6-dichloropurin-9-yl)-2-methylpropan-2-ol;ethyl 2-bromoacetate;ethyl 2-(2,6-dichloropurin-9-yl)acetate;methane.
What is the SMILES notation for 1-[6-(2-aminopyrimidin-5-yl)-2-chloropurin-9-yl]-2-methylpropan-2-ol;1-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-2-methylpropan-2-ol;2,6-dichloro-7H-purine;1-(2,6-dichloropurin-9-yl)-2-methylpropan-2-ol;ethyl 2-bromoacetate;ethyl 2-(2,6-dichloropurin-9-yl)acetate;methane?
The canonical SMILES for 1-[6-(2-aminopyrimidin-5-yl)-2-chloropurin-9-yl]-2-methylpropan-2-ol;1-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-2-methylpropan-2-ol;2,6-dichloro-7H-purine;1-(2,6-dichloropurin-9-yl)-2-methylpropan-2-ol;ethyl 2-bromoacetate;ethyl 2-(2,6-dichloropurin-9-yl)acetate;methane is C.CC(C)(O)Cn1cnc2c(-c3cnc(N)nc3)nc(Cl)nc21.CC(C)(O)Cn1cnc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21.CC(C)(O)Cn1cnc2c(Cl)nc(Cl)nc21.CCOC(=O)CBr.CCOC(=O)Cn1cnc2c(Cl)nc(Cl)nc21.Clc1nc(Cl)c2[nH]cnc2n1.
What is the InChIKey of 1-[6-(2-aminopyrimidin-5-yl)-2-chloropurin-9-yl]-2-methylpropan-2-ol;1-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-2-methylpropan-2-ol;2,6-dichloro-7H-purine;1-(2,6-dichloropurin-9-yl)-2-methylpropan-2-ol;ethyl 2-bromoacetate;ethyl 2-(2,6-dichloropurin-9-yl)acetate;methane?
The InChIKey is MCAUMCFMURTPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N8O2.C13H14ClN7O.C9H8Cl2N4O2.C9H10Cl2N4O.C5H2Cl2N4.C4H7BrO2.CH4/c1-17(2,26)9-25-10-21-13-12(11-7-19-15(18)20-8-11)22-16(23-14(13)25)24-3-5-27-6-4-24;1-13(2,22)5-21-6-18-9-8(19-11(14)20-10(9)21)7-3-16-12(15)17-4-7;1-2-17-5(16)3-15-4-12-6-7(10)13-9(11)14-8(6)15;1-9(2,16)3-15-4-12-5-6(10)13-8(11)14-7(5)15;6-3-2-4(9-1-8-2)11-5(7)10-3;1-2-7-4(6)3-5;/h7-8,10,26H,3-6,9H2,1-2H3,(H2,18,19,20);3-4,6,22H,5H2,1-2H3,(H2,15,16,17);4H,2-3H2,1H3;4,16H,3H2,1-2H3;1H,(H,8,9,10,11);2-3H2,1H3;1H4.
What are the key properties of 1-[6-(2-aminopyrimidin-5-yl)-2-chloropurin-9-yl]-2-methylpropan-2-ol;1-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-2-methylpropan-2-ol;2,6-dichloro-7H-purine;1-(2,6-dichloropurin-9-yl)-2-methylpropan-2-ol;ethyl 2-bromoacetate;ethyl 2-(2,6-dichloropurin-9-yl)acetate;methane?
1-[6-(2-aminopyrimidin-5-yl)-2-chloropurin-9-yl]-2-methylpropan-2-ol;1-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-2-methylpropan-2-ol;2,6-dichloro-7H-purine;1-(2,6-dichloropurin-9-yl)-2-methylpropan-2-ol;ethyl 2-bromoacetate;ethyl 2-(2,6-dichloropurin-9-yl)acetate;methane has a molecular weight of 1598.43 g/mol, XLogP of 8.60, 14 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-aminopyrimidin-5-yl)-2-chloropurin-9-yl]-2-methylpropan-2-ol;1-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-2-methylpropan-2-ol;2,6-dichloro-7H-purine;1-(2,6-dichloropurin-9-yl)-2-methylpropan-2-ol;ethyl 2-bromoacetate;ethyl 2-(2,6-dichloropurin-9-yl)acetate;methane is sourced from PubChem (CID 159523019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).