6-chloro-2-(2,2-difluoroethoxy)-N-(1,3-thiazol-2-ylmethyl)-1H-benzimidazol-4-amine;2-chloro-N-(furan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine;1-[3-[[2-chloro-6-(1,3-thiazol-2-ylmethylamino)-7H-purin-8-yl]oxy]azetidin-1-yl]ethanone;7-(furan-2-ylmethylamino)-1H-imidazo[4,5-b]pyridine-6-carbonitrile

C51H46Cl3F2N19O5S2 — CID 158163128

About 6-chloro-2-(2,2-difluoroethoxy)-N-(1,3-thiazol-2-ylmethyl)-1H-benzimidazol-4-amine;2-chloro-N-(furan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine;1-[3-[[2-chloro-6-(1,3-thiazol-2-ylmethylamino)-7H-purin-8-yl]oxy]azetidin-1-yl]ethanone;7-(furan-2-ylmethylamino)-1H-imidazo[4,5-b]pyridine-6-carbonitrile

6-chloro-2-(2,2-difluoroethoxy)-N-(1,3-thiazol-2-ylmethyl)-1H-benzimidazol-4-amine;2-chloro-N-(furan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine;1-[3-[[2-chloro-6-(1,3-thiazol-2-ylmethylamino)-7H-purin-8-yl]oxy]azetidin-1-yl]ethanone;7-(furan-2-ylmethylamino)-1H-imidazo[4,5-b]pyridine-6-carbonitrile (PubChem CID 158163128) has the molecular formula C51H46Cl3F2N19O5S2 and a molecular weight of 1213.55 g/mol. Its IUPAC name is 6-chloro-2-(2,2-difluoroethoxy)-N-(1,3-thiazol-2-ylmethyl)-1H-benzimidazol-4-amine;2-chloro-N-(furan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine;1-[3-[[2-chloro-6-(1,3-thiazol-2-ylmethylamino)-7H-purin-8-yl]oxy]azetidin-1-yl]ethanone;7-(furan-2-ylmethylamino)-1H-imidazo[4,5-b]pyridine-6-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-2-(2,2-difluoroethoxy)-N-(1,3-thiazol-2-ylmethyl)-1H-benzimidazol-4-amine;2-chloro-N-(furan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine;1-[3-[[2-chloro-6-(1,3-thiazol-2-ylmethylamino)-7H-purin-8-yl]oxy]azetidin-1-yl]ethanone;7-(furan-2-ylmethylamino)-1H-imidazo[4,5-b]pyridine-6-carbonitrile
• PubChem CID: 158163128
• Molecular Formula: C51H46Cl3F2N19O5S2
• Molecular Weight: 1213.55 g/mol
• Exact Mass: 1211.24
• IUPAC Name: 6-chloro-2-(2,2-difluoroethoxy)-N-(1,3-thiazol-2-ylmethyl)-1H-benzimidazol-4-amine;2-chloro-N-(furan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine;1-[3-[[2-chloro-6-(1,3-thiazol-2-ylmethylamino)-7H-purin-8-yl]oxy]azetidin-1-yl]ethanone;7-(furan-2-ylmethylamino)-1H-imidazo[4,5-b]pyridine-6-carbonitrile
• SMILES: CC(=O)N1CC(Oc2nc3nc(Cl)nc(NCc4nccs4)c3[nH]2)C1.Clc1nc2c(c(NCc3ccco3)n1)CCC2.FC(F)COc1nc2c(NCc3nccs3)cc(Cl)cc2[nH]1.N#Cc1cnc2nc[nH]c2c1NCc1ccco1
• InChI: InChI=1S/C14H14ClN7O2S.C13H11ClF2N4OS.C12H12ClN3O.C12H9N5O/c1-7(23)22-5-8(6-22)24-14-18-10-11(17-4-9-16-2-3-25-9)19-13(15)20-12(10)21-14;14-7-3-8(18-5-11-17-1-2-22-11)12-9(4-7)19-13(20-12)21-6-10(15)16;13-12-15-10-5-1-4-9(10)11(16-12)14-7-8-3-2-6-17-8;13-4-8-5-15-12-11(16-7-17-12)10(8)14-6-9-2-1-3-18-9/h2-3,8H,4-6H2,1H3,(H2,17,18,19,20,21);1-4,10,18H,5-6H2,(H,19,20);2-3,6H,1,4-5,7H2,(H,14,15,16);1-3,5,7H,6H2,(H2,14,15,16,17)
• InChIKey: FWNFWXSDRDDGIG-UHFFFAOYSA-N
• XLogP: 10.47
• TPSA: 313.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1213.55
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(2,2-difluoroethoxy)-N-(1,3-thiazol-2-ylmethyl)-1H-benzimidazol-4-amine;2-chloro-N-(furan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine;1-[3-[[2-chloro-6-(1,3-thiazol-2-ylmethylamino)-7H-purin-8-yl]oxy]azetidin-1-yl]ethanone;7-(furan-2-ylmethylamino)-1H-imidazo[4,5-b]pyridine-6-carbonitrile?

The IUPAC name of 6-chloro-2-(2,2-difluoroethoxy)-N-(1,3-thiazol-2-ylmethyl)-1H-benzimidazol-4-amine;2-chloro-N-(furan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine;1-[3-[[2-chloro-6-(1,3-thiazol-2-ylmethylamino)-7H-purin-8-yl]oxy]azetidin-1-yl]ethanone;7-(furan-2-ylmethylamino)-1H-imidazo[4,5-b]pyridine-6-carbonitrile (CID 158163128) is 6-chloro-2-(2,2-difluoroethoxy)-N-(1,3-thiazol-2-ylmethyl)-1H-benzimidazol-4-amine;2-chloro-N-(furan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine;1-[3-[[2-chloro-6-(1,3-thiazol-2-ylmethylamino)-7H-purin-8-yl]oxy]azetidin-1-yl]ethanone;7-(furan-2-ylmethylamino)-1H-imidazo[4,5-b]pyridine-6-carbonitrile.

What is the SMILES notation for 6-chloro-2-(2,2-difluoroethoxy)-N-(1,3-thiazol-2-ylmethyl)-1H-benzimidazol-4-amine;2-chloro-N-(furan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine;1-[3-[[2-chloro-6-(1,3-thiazol-2-ylmethylamino)-7H-purin-8-yl]oxy]azetidin-1-yl]ethanone;7-(furan-2-ylmethylamino)-1H-imidazo[4,5-b]pyridine-6-carbonitrile?

The canonical SMILES for 6-chloro-2-(2,2-difluoroethoxy)-N-(1,3-thiazol-2-ylmethyl)-1H-benzimidazol-4-amine;2-chloro-N-(furan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine;1-[3-[[2-chloro-6-(1,3-thiazol-2-ylmethylamino)-7H-purin-8-yl]oxy]azetidin-1-yl]ethanone;7-(furan-2-ylmethylamino)-1H-imidazo[4,5-b]pyridine-6-carbonitrile is CC(=O)N1CC(Oc2nc3nc(Cl)nc(NCc4nccs4)c3[nH]2)C1.Clc1nc2c(c(NCc3ccco3)n1)CCC2.FC(F)COc1nc2c(NCc3nccs3)cc(Cl)cc2[nH]1.N#Cc1cnc2nc[nH]c2c1NCc1ccco1.

What is the InChIKey of 6-chloro-2-(2,2-difluoroethoxy)-N-(1,3-thiazol-2-ylmethyl)-1H-benzimidazol-4-amine;2-chloro-N-(furan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine;1-[3-[[2-chloro-6-(1,3-thiazol-2-ylmethylamino)-7H-purin-8-yl]oxy]azetidin-1-yl]ethanone;7-(furan-2-ylmethylamino)-1H-imidazo[4,5-b]pyridine-6-carbonitrile?

The InChIKey is FWNFWXSDRDDGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN7O2S.C13H11ClF2N4OS.C12H12ClN3O.C12H9N5O/c1-7(23)22-5-8(6-22)24-14-18-10-11(17-4-9-16-2-3-25-9)19-13(15)20-12(10)21-14;14-7-3-8(18-5-11-17-1-2-22-11)12-9(4-7)19-13(20-12)21-6-10(15)16;13-12-15-10-5-1-4-9(10)11(16-12)14-7-8-3-2-6-17-8;13-4-8-5-15-12-11(16-7-17-12)10(8)14-6-9-2-1-3-18-9/h2-3,8H,4-6H2,1H3,(H2,17,18,19,20,21);1-4,10,18H,5-6H2,(H,19,20);2-3,6H,1,4-5,7H2,(H,14,15,16);1-3,5,7H,6H2,(H2,14,15,16,17).

What are the key properties of 6-chloro-2-(2,2-difluoroethoxy)-N-(1,3-thiazol-2-ylmethyl)-1H-benzimidazol-4-amine;2-chloro-N-(furan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine;1-[3-[[2-chloro-6-(1,3-thiazol-2-ylmethylamino)-7H-purin-8-yl]oxy]azetidin-1-yl]ethanone;7-(furan-2-ylmethylamino)-1H-imidazo[4,5-b]pyridine-6-carbonitrile?

6-chloro-2-(2,2-difluoroethoxy)-N-(1,3-thiazol-2-ylmethyl)-1H-benzimidazol-4-amine;2-chloro-N-(furan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine;1-[3-[[2-chloro-6-(1,3-thiazol-2-ylmethylamino)-7H-purin-8-yl]oxy]azetidin-1-yl]ethanone;7-(furan-2-ylmethylamino)-1H-imidazo[4,5-b]pyridine-6-carbonitrile has a molecular weight of 1213.55 g/mol, XLogP of 10.47, 17 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-(2,2-difluoroethoxy)-N-(1,3-thiazol-2-ylmethyl)-1H-benzimidazol-4-amine;2-chloro-N-(furan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine;1-[3-[[2-chloro-6-(1,3-thiazol-2-ylmethylamino)-7H-purin-8-yl]oxy]azetidin-1-yl]ethanone;7-(furan-2-ylmethylamino)-1H-imidazo[4,5-b]pyridine-6-carbonitrile is sourced from PubChem (CID 158163128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).