2-[2-chloro-8-methoxy-6-(pyrimidin-4-ylmethylamino)purin-9-yl]ethanol;2-chloro-8-methylsulfanyl-N-(pyrimidin-4-ylmethyl)-7H-purin-6-amine;2-chloro-9-methyl-N-(1,3-thiazol-2-ylmethyl)purin-6-amine;2-chloro-N-(pyridin-4-ylmethyl)-8-(2,2,2-trifluoroethoxy)-7H-purin-6-amine;2-chloro-N-(1,3-thiazol-2-ylmethyl)-8-(2,2,2-trifluoroethoxy)-7H-purin-6-amine

C58H51Cl5F6N32O4S3 — CID 157371757

About 2-[2-chloro-8-methoxy-6-(pyrimidin-4-ylmethylamino)purin-9-yl]ethanol;2-chloro-8-methylsulfanyl-N-(pyrimidin-4-ylmethyl)-7H-purin-6-amine;2-chloro-9-methyl-N-(1,3-thiazol-2-ylmethyl)purin-6-amine;2-chloro-N-(pyridin-4-ylmethyl)-8-(2,2,2-trifluoroethoxy)-7H-purin-6-amine;2-chloro-N-(1,3-thiazol-2-ylmethyl)-8-(2,2,2-trifluoroethoxy)-7H-purin-6-amine

2-[2-chloro-8-methoxy-6-(pyrimidin-4-ylmethylamino)purin-9-yl]ethanol;2-chloro-8-methylsulfanyl-N-(pyrimidin-4-ylmethyl)-7H-purin-6-amine;2-chloro-9-methyl-N-(1,3-thiazol-2-ylmethyl)purin-6-amine;2-chloro-N-(pyridin-4-ylmethyl)-8-(2,2,2-trifluoroethoxy)-7H-purin-6-amine;2-chloro-N-(1,3-thiazol-2-ylmethyl)-8-(2,2,2-trifluoroethoxy)-7H-purin-6-amine (PubChem CID 157371757) has the molecular formula C58H51Cl5F6N32O4S3 and a molecular weight of 1647.72 g/mol. Its IUPAC name is 2-[2-chloro-8-methoxy-6-(pyrimidin-4-ylmethylamino)purin-9-yl]ethanol;2-chloro-8-methylsulfanyl-N-(pyrimidin-4-ylmethyl)-7H-purin-6-amine;2-chloro-9-methyl-N-(1,3-thiazol-2-ylmethyl)purin-6-amine;2-chloro-N-(pyridin-4-ylmethyl)-8-(2,2,2-trifluoroethoxy)-7H-purin-6-amine;2-chloro-N-(1,3-thiazol-2-ylmethyl)-8-(2,2,2-trifluoroethoxy)-7H-purin-6-amine.

Molecular Properties

• Compound Name: 2-[2-chloro-8-methoxy-6-(pyrimidin-4-ylmethylamino)purin-9-yl]ethanol;2-chloro-8-methylsulfanyl-N-(pyrimidin-4-ylmethyl)-7H-purin-6-amine;2-chloro-9-methyl-N-(1,3-thiazol-2-ylmethyl)purin-6-amine;2-chloro-N-(pyridin-4-ylmethyl)-8-(2,2,2-trifluoroethoxy)-7H-purin-6-amine;2-chloro-N-(1,3-thiazol-2-ylmethyl)-8-(2,2,2-trifluoroethoxy)-7H-purin-6-amine
• PubChem CID: 157371757
• Molecular Formula: C58H51Cl5F6N32O4S3
• Molecular Weight: 1647.72 g/mol
• Exact Mass: 1644.23
• IUPAC Name: 2-[2-chloro-8-methoxy-6-(pyrimidin-4-ylmethylamino)purin-9-yl]ethanol;2-chloro-8-methylsulfanyl-N-(pyrimidin-4-ylmethyl)-7H-purin-6-amine;2-chloro-9-methyl-N-(1,3-thiazol-2-ylmethyl)purin-6-amine;2-chloro-N-(pyridin-4-ylmethyl)-8-(2,2,2-trifluoroethoxy)-7H-purin-6-amine;2-chloro-N-(1,3-thiazol-2-ylmethyl)-8-(2,2,2-trifluoroethoxy)-7H-purin-6-amine
• SMILES: COc1nc2c(NCc3ccncn3)nc(Cl)nc2n1CCO.CSc1nc2nc(Cl)nc(NCc3ccncn3)c2[nH]1.Cn1cnc2c(NCc3nccs3)nc(Cl)nc21.FC(F)(F)COc1nc2nc(Cl)nc(NCc3ccncc3)c2[nH]1.FC(F)(F)COc1nc2nc(Cl)nc(NCc3nccs3)c2[nH]1
• InChI: InChI=1S/C13H10ClF3N6O.C13H14ClN7O2.C11H8ClF3N6OS.C11H10ClN7S.C10H9ClN6S/c14-11-21-9(19-5-7-1-3-18-4-2-7)8-10(22-11)23-12(20-8)24-6-13(15,16)17;1-23-13-18-9-10(16-6-8-2-3-15-7-17-8)19-12(14)20-11(9)21(13)4-5-22;12-9-19-7(17-3-5-16-1-2-23-5)6-8(20-9)21-10(18-6)22-4-11(13,14)15;1-20-11-16-7-8(17-10(12)18-9(7)19-11)14-4-6-2-3-13-5-15-6;1-17-5-14-7-8(15-10(11)16-9(7)17)13-4-6-12-2-3-18-6/h1-4H,5-6H2,(H2,19,20,21,22,23);2-3,7,22H,4-6H2,1H3,(H,16,19,20);1-2H,3-4H2,(H2,17,18,19,20,21);2-3,5H,4H2,1H3,(H2,14,16,17,18,19);2-3,5H,4H2,1H3,(H,13,15,16)
• InChIKey: BJVQTHDHOVNSLE-UHFFFAOYSA-N
• XLogP: 11.07
• TPSA: 448.88 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 36
• Rotatable Bonds: 23
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1647.72
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-8-methoxy-6-(pyrimidin-4-ylmethylamino)purin-9-yl]ethanol;2-chloro-8-methylsulfanyl-N-(pyrimidin-4-ylmethyl)-7H-purin-6-amine;2-chloro-9-methyl-N-(1,3-thiazol-2-ylmethyl)purin-6-amine;2-chloro-N-(pyridin-4-ylmethyl)-8-(2,2,2-trifluoroethoxy)-7H-purin-6-amine;2-chloro-N-(1,3-thiazol-2-ylmethyl)-8-(2,2,2-trifluoroethoxy)-7H-purin-6-amine?

The IUPAC name of 2-[2-chloro-8-methoxy-6-(pyrimidin-4-ylmethylamino)purin-9-yl]ethanol;2-chloro-8-methylsulfanyl-N-(pyrimidin-4-ylmethyl)-7H-purin-6-amine;2-chloro-9-methyl-N-(1,3-thiazol-2-ylmethyl)purin-6-amine;2-chloro-N-(pyridin-4-ylmethyl)-8-(2,2,2-trifluoroethoxy)-7H-purin-6-amine;2-chloro-N-(1,3-thiazol-2-ylmethyl)-8-(2,2,2-trifluoroethoxy)-7H-purin-6-amine (CID 157371757) is 2-[2-chloro-8-methoxy-6-(pyrimidin-4-ylmethylamino)purin-9-yl]ethanol;2-chloro-8-methylsulfanyl-N-(pyrimidin-4-ylmethyl)-7H-purin-6-amine;2-chloro-9-methyl-N-(1,3-thiazol-2-ylmethyl)purin-6-amine;2-chloro-N-(pyridin-4-ylmethyl)-8-(2,2,2-trifluoroethoxy)-7H-purin-6-amine;2-chloro-N-(1,3-thiazol-2-ylmethyl)-8-(2,2,2-trifluoroethoxy)-7H-purin-6-amine.

What is the SMILES notation for 2-[2-chloro-8-methoxy-6-(pyrimidin-4-ylmethylamino)purin-9-yl]ethanol;2-chloro-8-methylsulfanyl-N-(pyrimidin-4-ylmethyl)-7H-purin-6-amine;2-chloro-9-methyl-N-(1,3-thiazol-2-ylmethyl)purin-6-amine;2-chloro-N-(pyridin-4-ylmethyl)-8-(2,2,2-trifluoroethoxy)-7H-purin-6-amine;2-chloro-N-(1,3-thiazol-2-ylmethyl)-8-(2,2,2-trifluoroethoxy)-7H-purin-6-amine?

The canonical SMILES for 2-[2-chloro-8-methoxy-6-(pyrimidin-4-ylmethylamino)purin-9-yl]ethanol;2-chloro-8-methylsulfanyl-N-(pyrimidin-4-ylmethyl)-7H-purin-6-amine;2-chloro-9-methyl-N-(1,3-thiazol-2-ylmethyl)purin-6-amine;2-chloro-N-(pyridin-4-ylmethyl)-8-(2,2,2-trifluoroethoxy)-7H-purin-6-amine;2-chloro-N-(1,3-thiazol-2-ylmethyl)-8-(2,2,2-trifluoroethoxy)-7H-purin-6-amine is COc1nc2c(NCc3ccncn3)nc(Cl)nc2n1CCO.CSc1nc2nc(Cl)nc(NCc3ccncn3)c2[nH]1.Cn1cnc2c(NCc3nccs3)nc(Cl)nc21.FC(F)(F)COc1nc2nc(Cl)nc(NCc3ccncc3)c2[nH]1.FC(F)(F)COc1nc2nc(Cl)nc(NCc3nccs3)c2[nH]1.

What is the InChIKey of 2-[2-chloro-8-methoxy-6-(pyrimidin-4-ylmethylamino)purin-9-yl]ethanol;2-chloro-8-methylsulfanyl-N-(pyrimidin-4-ylmethyl)-7H-purin-6-amine;2-chloro-9-methyl-N-(1,3-thiazol-2-ylmethyl)purin-6-amine;2-chloro-N-(pyridin-4-ylmethyl)-8-(2,2,2-trifluoroethoxy)-7H-purin-6-amine;2-chloro-N-(1,3-thiazol-2-ylmethyl)-8-(2,2,2-trifluoroethoxy)-7H-purin-6-amine?

The InChIKey is BJVQTHDHOVNSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N6O.C13H14ClN7O2.C11H8ClF3N6OS.C11H10ClN7S.C10H9ClN6S/c14-11-21-9(19-5-7-1-3-18-4-2-7)8-10(22-11)23-12(20-8)24-6-13(15,16)17;1-23-13-18-9-10(16-6-8-2-3-15-7-17-8)19-12(14)20-11(9)21(13)4-5-22;12-9-19-7(17-3-5-16-1-2-23-5)6-8(20-9)21-10(18-6)22-4-11(13,14)15;1-20-11-16-7-8(17-10(12)18-9(7)19-11)14-4-6-2-3-13-5-15-6;1-17-5-14-7-8(15-10(11)16-9(7)17)13-4-6-12-2-3-18-6/h1-4H,5-6H2,(H2,19,20,21,22,23);2-3,7,22H,4-6H2,1H3,(H,16,19,20);1-2H,3-4H2,(H2,17,18,19,20,21);2-3,5H,4H2,1H3,(H2,14,16,17,18,19);2-3,5H,4H2,1H3,(H,13,15,16).

What are the key properties of 2-[2-chloro-8-methoxy-6-(pyrimidin-4-ylmethylamino)purin-9-yl]ethanol;2-chloro-8-methylsulfanyl-N-(pyrimidin-4-ylmethyl)-7H-purin-6-amine;2-chloro-9-methyl-N-(1,3-thiazol-2-ylmethyl)purin-6-amine;2-chloro-N-(pyridin-4-ylmethyl)-8-(2,2,2-trifluoroethoxy)-7H-purin-6-amine;2-chloro-N-(1,3-thiazol-2-ylmethyl)-8-(2,2,2-trifluoroethoxy)-7H-purin-6-amine?

2-[2-chloro-8-methoxy-6-(pyrimidin-4-ylmethylamino)purin-9-yl]ethanol;2-chloro-8-methylsulfanyl-N-(pyrimidin-4-ylmethyl)-7H-purin-6-amine;2-chloro-9-methyl-N-(1,3-thiazol-2-ylmethyl)purin-6-amine;2-chloro-N-(pyridin-4-ylmethyl)-8-(2,2,2-trifluoroethoxy)-7H-purin-6-amine;2-chloro-N-(1,3-thiazol-2-ylmethyl)-8-(2,2,2-trifluoroethoxy)-7H-purin-6-amine has a molecular weight of 1647.72 g/mol, XLogP of 11.07, 23 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-8-methoxy-6-(pyrimidin-4-ylmethylamino)purin-9-yl]ethanol;2-chloro-8-methylsulfanyl-N-(pyrimidin-4-ylmethyl)-7H-purin-6-amine;2-chloro-9-methyl-N-(1,3-thiazol-2-ylmethyl)purin-6-amine;2-chloro-N-(pyridin-4-ylmethyl)-8-(2,2,2-trifluoroethoxy)-7H-purin-6-amine;2-chloro-N-(1,3-thiazol-2-ylmethyl)-8-(2,2,2-trifluoroethoxy)-7H-purin-6-amine is sourced from PubChem (CID 157371757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).