2-chloro-8-[(3,3-difluorocyclobutyl)methoxy]-N-(thiophen-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2,2-difluoroethoxy)-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2,2-difluoropropoxy)-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine;2-[(2-chloro-8-methoxy-7H-purin-6-yl)-(1,3-thiazol-2-ylmethyl)amino]ethanol;8-methoxy-6-(1,3-thiazol-2-ylmethylamino)-7H-purine-2-carbonitrile

C62H57Cl4F6N29O7S4 — CID 160682667

About 2-chloro-8-[(3,3-difluorocyclobutyl)methoxy]-N-(thiophen-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2,2-difluoroethoxy)-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2,2-difluoropropoxy)-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine;2-[(2-chloro-8-methoxy-7H-purin-6-yl)-(1,3-thiazol-2-ylmethyl)amino]ethanol;8-methoxy-6-(1,3-thiazol-2-ylmethylamino)-7H-purine-2-carbonitrile

2-chloro-8-[(3,3-difluorocyclobutyl)methoxy]-N-(thiophen-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2,2-difluoroethoxy)-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2,2-difluoropropoxy)-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine;2-[(2-chloro-8-methoxy-7H-purin-6-yl)-(1,3-thiazol-2-ylmethyl)amino]ethanol;8-methoxy-6-(1,3-thiazol-2-ylmethylamino)-7H-purine-2-carbonitrile (PubChem CID 160682667) has the molecular formula C62H57Cl4F6N29O7S4 and a molecular weight of 1704.40 g/mol. Its IUPAC name is 2-chloro-8-[(3,3-difluorocyclobutyl)methoxy]-N-(thiophen-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2,2-difluoroethoxy)-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2,2-difluoropropoxy)-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine;2-[(2-chloro-8-methoxy-7H-purin-6-yl)-(1,3-thiazol-2-ylmethyl)amino]ethanol;8-methoxy-6-(1,3-thiazol-2-ylmethylamino)-7H-purine-2-carbonitrile.

Molecular Properties

• Compound Name: 2-chloro-8-[(3,3-difluorocyclobutyl)methoxy]-N-(thiophen-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2,2-difluoroethoxy)-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2,2-difluoropropoxy)-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine;2-[(2-chloro-8-methoxy-7H-purin-6-yl)-(1,3-thiazol-2-ylmethyl)amino]ethanol;8-methoxy-6-(1,3-thiazol-2-ylmethylamino)-7H-purine-2-carbonitrile
• PubChem CID: 160682667
• Molecular Formula: C62H57Cl4F6N29O7S4
• Molecular Weight: 1704.40 g/mol
• Exact Mass: 1701.25
• IUPAC Name: 2-chloro-8-[(3,3-difluorocyclobutyl)methoxy]-N-(thiophen-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2,2-difluoroethoxy)-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2,2-difluoropropoxy)-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine;2-[(2-chloro-8-methoxy-7H-purin-6-yl)-(1,3-thiazol-2-ylmethyl)amino]ethanol;8-methoxy-6-(1,3-thiazol-2-ylmethylamino)-7H-purine-2-carbonitrile
• SMILES: CC(F)(F)COc1nc2nc(Cl)nc(NCc3nccs3)c2[nH]1.COc1nc2nc(C#N)nc(NCc3nccs3)c2[nH]1.COc1nc2nc(Cl)nc(N(CCO)Cc3nccs3)c2[nH]1.FC(F)COc1nc2nc(Cl)nc(NCc3ccco3)c2[nH]1.FC1(F)CC(COc2nc3nc(Cl)nc(NCc4cccs4)c3[nH]2)C1
• InChI: InChI=1S/C15H14ClF2N5OS.C12H11ClF2N6OS.C12H10ClF2N5O2.C12H13ClN6O2S.C11H9N7OS/c16-13-21-11(19-6-9-2-1-3-25-9)10-12(22-13)23-14(20-10)24-7-8-4-15(17,18)5-8;1-12(14,15)5-22-11-18-7-8(17-4-6-16-2-3-23-6)19-10(13)20-9(7)21-11;13-11-18-9(16-4-6-2-1-3-21-6)8-10(19-11)20-12(17-8)22-5-7(14)15;1-21-12-15-8-9(17-12)16-11(13)18-10(8)19(3-4-20)6-7-14-2-5-22-7;1-19-11-17-8-9(14-5-7-13-2-3-20-7)15-6(4-12)16-10(8)18-11/h1-3,8H,4-7H2,(H2,19,20,21,22,23);2-3H,4-5H2,1H3,(H2,17,18,19,20,21);1-3,7H,4-5H2,(H2,16,17,18,19,20);2,5,20H,3-4,6H2,1H3,(H,15,16,17,18);2-3H,5H2,1H3,(H2,14,15,16,17,18)
• InChIKey: ROIVLQHWLSFMTA-UHFFFAOYSA-N
• XLogP: 12.84
• TPSA: 465.64 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 35
• Rotatable Bonds: 28
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1704.40
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of 2-chloro-8-[(3,3-difluorocyclobutyl)methoxy]-N-(thiophen-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2,2-difluoroethoxy)-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2,2-difluoropropoxy)-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine;2-[(2-chloro-8-methoxy-7H-purin-6-yl)-(1,3-thiazol-2-ylmethyl)amino]ethanol;8-methoxy-6-(1,3-thiazol-2-ylmethylamino)-7H-purine-2-carbonitrile?

The IUPAC name of 2-chloro-8-[(3,3-difluorocyclobutyl)methoxy]-N-(thiophen-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2,2-difluoroethoxy)-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2,2-difluoropropoxy)-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine;2-[(2-chloro-8-methoxy-7H-purin-6-yl)-(1,3-thiazol-2-ylmethyl)amino]ethanol;8-methoxy-6-(1,3-thiazol-2-ylmethylamino)-7H-purine-2-carbonitrile (CID 160682667) is 2-chloro-8-[(3,3-difluorocyclobutyl)methoxy]-N-(thiophen-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2,2-difluoroethoxy)-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2,2-difluoropropoxy)-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine;2-[(2-chloro-8-methoxy-7H-purin-6-yl)-(1,3-thiazol-2-ylmethyl)amino]ethanol;8-methoxy-6-(1,3-thiazol-2-ylmethylamino)-7H-purine-2-carbonitrile.

What is the SMILES notation for 2-chloro-8-[(3,3-difluorocyclobutyl)methoxy]-N-(thiophen-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2,2-difluoroethoxy)-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2,2-difluoropropoxy)-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine;2-[(2-chloro-8-methoxy-7H-purin-6-yl)-(1,3-thiazol-2-ylmethyl)amino]ethanol;8-methoxy-6-(1,3-thiazol-2-ylmethylamino)-7H-purine-2-carbonitrile?

The canonical SMILES for 2-chloro-8-[(3,3-difluorocyclobutyl)methoxy]-N-(thiophen-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2,2-difluoroethoxy)-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2,2-difluoropropoxy)-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine;2-[(2-chloro-8-methoxy-7H-purin-6-yl)-(1,3-thiazol-2-ylmethyl)amino]ethanol;8-methoxy-6-(1,3-thiazol-2-ylmethylamino)-7H-purine-2-carbonitrile is CC(F)(F)COc1nc2nc(Cl)nc(NCc3nccs3)c2[nH]1.COc1nc2nc(C#N)nc(NCc3nccs3)c2[nH]1.COc1nc2nc(Cl)nc(N(CCO)Cc3nccs3)c2[nH]1.FC(F)COc1nc2nc(Cl)nc(NCc3ccco3)c2[nH]1.FC1(F)CC(COc2nc3nc(Cl)nc(NCc4cccs4)c3[nH]2)C1.

What is the InChIKey of 2-chloro-8-[(3,3-difluorocyclobutyl)methoxy]-N-(thiophen-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2,2-difluoroethoxy)-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2,2-difluoropropoxy)-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine;2-[(2-chloro-8-methoxy-7H-purin-6-yl)-(1,3-thiazol-2-ylmethyl)amino]ethanol;8-methoxy-6-(1,3-thiazol-2-ylmethylamino)-7H-purine-2-carbonitrile?

The InChIKey is ROIVLQHWLSFMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF2N5OS.C12H11ClF2N6OS.C12H10ClF2N5O2.C12H13ClN6O2S.C11H9N7OS/c16-13-21-11(19-6-9-2-1-3-25-9)10-12(22-13)23-14(20-10)24-7-8-4-15(17,18)5-8;1-12(14,15)5-22-11-18-7-8(17-4-6-16-2-3-23-6)19-10(13)20-9(7)21-11;13-11-18-9(16-4-6-2-1-3-21-6)8-10(19-11)20-12(17-8)22-5-7(14)15;1-21-12-15-8-9(17-12)16-11(13)18-10(8)19(3-4-20)6-7-14-2-5-22-7;1-19-11-17-8-9(14-5-7-13-2-3-20-7)15-6(4-12)16-10(8)18-11/h1-3,8H,4-7H2,(H2,19,20,21,22,23);2-3H,4-5H2,1H3,(H2,17,18,19,20,21);1-3,7H,4-5H2,(H2,16,17,18,19,20);2,5,20H,3-4,6H2,1H3,(H,15,16,17,18);2-3H,5H2,1H3,(H2,14,15,16,17,18).

What are the key properties of 2-chloro-8-[(3,3-difluorocyclobutyl)methoxy]-N-(thiophen-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2,2-difluoroethoxy)-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2,2-difluoropropoxy)-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine;2-[(2-chloro-8-methoxy-7H-purin-6-yl)-(1,3-thiazol-2-ylmethyl)amino]ethanol;8-methoxy-6-(1,3-thiazol-2-ylmethylamino)-7H-purine-2-carbonitrile?

2-chloro-8-[(3,3-difluorocyclobutyl)methoxy]-N-(thiophen-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2,2-difluoroethoxy)-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2,2-difluoropropoxy)-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine;2-[(2-chloro-8-methoxy-7H-purin-6-yl)-(1,3-thiazol-2-ylmethyl)amino]ethanol;8-methoxy-6-(1,3-thiazol-2-ylmethylamino)-7H-purine-2-carbonitrile has a molecular weight of 1704.40 g/mol, XLogP of 12.84, 28 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-8-[(3,3-difluorocyclobutyl)methoxy]-N-(thiophen-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2,2-difluoroethoxy)-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2,2-difluoropropoxy)-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine;2-[(2-chloro-8-methoxy-7H-purin-6-yl)-(1,3-thiazol-2-ylmethyl)amino]ethanol;8-methoxy-6-(1,3-thiazol-2-ylmethylamino)-7H-purine-2-carbonitrile is sourced from PubChem (CID 160682667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).