2-(1,3-benzothiazol-2-ylsulfanyl)-6-ethyl-4-imidazol-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-(5,6-dimethyl-2-pyrido[2,3-b]pyrazin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;6-ethyl-2,4-dipyridin-3-yloxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine;6-[2-[(6-ethyl-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethylamino]pyridine-3-carboxylic acid;6-ethyl-4-(3-imidazol-1-ylpropylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;3-ethyl-7-methyl-10-methylsulfanyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-one;tris(1,1,1-trifluoropropan-2-one)

C119H110F12N36O12S6 — CID 160899762

About 2-(1,3-benzothiazol-2-ylsulfanyl)-6-ethyl-4-imidazol-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-(5,6-dimethyl-2-pyrido[2,3-b]pyrazin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;6-ethyl-2,4-dipyridin-3-yloxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine;6-[2-[(6-ethyl-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethylamino]pyridine-3-carboxylic acid;6-ethyl-4-(3-imidazol-1-ylpropylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;3-ethyl-7-methyl-10-methylsulfanyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-one;tris(1,1,1-trifluoropropan-2-one)

2-(1,3-benzothiazol-2-ylsulfanyl)-6-ethyl-4-imidazol-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-(5,6-dimethyl-2-pyrido[2,3-b]pyrazin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;6-ethyl-2,4-dipyridin-3-yloxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine;6-[2-[(6-ethyl-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethylamino]pyridine-3-carboxylic acid;6-ethyl-4-(3-imidazol-1-ylpropylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;3-ethyl-7-methyl-10-methylsulfanyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-one;tris(1,1,1-trifluoropropan-2-one) (PubChem CID 160899762) has the molecular formula C119H110F12N36O12S6 and a molecular weight of 2656.81 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-6-ethyl-4-imidazol-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-(5,6-dimethyl-2-pyrido[2,3-b]pyrazin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;6-ethyl-2,4-dipyridin-3-yloxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine;6-[2-[(6-ethyl-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethylamino]pyridine-3-carboxylic acid;6-ethyl-4-(3-imidazol-1-ylpropylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;3-ethyl-7-methyl-10-methylsulfanyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-one;tris(1,1,1-trifluoropropan-2-one).

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-6-ethyl-4-imidazol-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-(5,6-dimethyl-2-pyrido[2,3-b]pyrazin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;6-ethyl-2,4-dipyridin-3-yloxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine;6-[2-[(6-ethyl-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethylamino]pyridine-3-carboxylic acid;6-ethyl-4-(3-imidazol-1-ylpropylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;3-ethyl-7-methyl-10-methylsulfanyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-one;tris(1,1,1-trifluoropropan-2-one)
• PubChem CID: 160899762
• Molecular Formula: C119H110F12N36O12S6
• Molecular Weight: 2656.81 g/mol
• Exact Mass: 2654.72
• IUPAC Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-6-ethyl-4-imidazol-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-(5,6-dimethyl-2-pyrido[2,3-b]pyrazin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;6-ethyl-2,4-dipyridin-3-yloxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine;6-[2-[(6-ethyl-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethylamino]pyridine-3-carboxylic acid;6-ethyl-4-(3-imidazol-1-ylpropylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;3-ethyl-7-methyl-10-methylsulfanyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-one;tris(1,1,1-trifluoropropan-2-one)
• SMILES: CC(=O)C(F)(F)F.CC(=O)C(F)(F)F.CC(=O)C(F)(F)F.CCc1[nH]c2nc(Oc3cccnc3)nc(Oc3cccnc3)c2c1C(F)(F)F.CCc1[nH]c2nc(SC)nc3c2c1C(=O)CN3C.CCc1[nH]c2nc(Sc3cccnc3)nc(NCCCn3ccnc3)c2c1C=O.CCc1[nH]c2nc(Sc3cccnc3)nc(NCCNc3ccc(C(=O)O)cn3)c2c1C=O.CCc1[nH]c2nc(Sc3nc4ccccc4s3)nc(-n3ccnc3)c2c1C=O.Cc1[nH]c2nc(Sc3cnc4cccnc4n3)nc(N3CC(O)C3)c2c1C
• InChI: InChI=1S/C22H21N7O3S.C20H21N7OS.C19H14F3N5O2.C19H14N6OS2.C18H17N7OS.C12H14N4OS.3C3H3F3O/c1-2-16-15(12-30)18-19(25-9-8-24-17-6-5-13(10-26-17)21(31)32)28-22(29-20(18)27-16)33-14-4-3-7-23-11-14;1-2-16-15(12-28)17-18(23-7-4-9-27-10-8-22-13-27)25-20(26-19(17)24-16)29-14-5-3-6-21-11-14;1-2-13-15(19(20,21)22)14-16(25-13)26-18(29-12-6-4-8-24-10-12)27-17(14)28-11-5-3-7-23-9-11;1-2-12-11(9-26)15-16(21-12)23-18(24-17(15)25-8-7-20-10-25)28-19-22-13-5-3-4-6-14(13)27-19;1-9-10(2)21-16-14(9)17(25-7-11(26)8-25)24-18(23-16)27-13-6-20-12-4-3-5-19-15(12)22-13;1-4-6-8-7(17)5-16(2)11-9(8)10(13-6)14-12(15-11)18-3;3*1-2(7)3(4,5)6/h3-7,10-12H,2,8-9H2,1H3,(H,24,26)(H,31,32)(H2,25,27,28,29);3,5-6,8,10-13H,2,4,7,9H2,1H3,(H2,23,24,25,26);3-10H,2H2,1H3,(H,25,26,27);3-10H,2H2,1H3,(H,21,23,24);3-6,11,26H,7-8H2,1-2H3,(H,21,23,24);4-5H2,1-3H3,(H,13,14,15);3*1H3
• InChIKey: SPIPIMMHBKFDNX-UHFFFAOYSA-N
• XLogP: 23.80
• TPSA: 639.12 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 47
• Rotatable Bonds: 34
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2656.81
LogP ≤ 5	23.80
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-6-ethyl-4-imidazol-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-(5,6-dimethyl-2-pyrido[2,3-b]pyrazin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;6-ethyl-2,4-dipyridin-3-yloxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine;6-[2-[(6-ethyl-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethylamino]pyridine-3-carboxylic acid;6-ethyl-4-(3-imidazol-1-ylpropylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;3-ethyl-7-methyl-10-methylsulfanyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-one;tris(1,1,1-trifluoropropan-2-one)?

The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-6-ethyl-4-imidazol-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-(5,6-dimethyl-2-pyrido[2,3-b]pyrazin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;6-ethyl-2,4-dipyridin-3-yloxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine;6-[2-[(6-ethyl-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethylamino]pyridine-3-carboxylic acid;6-ethyl-4-(3-imidazol-1-ylpropylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;3-ethyl-7-methyl-10-methylsulfanyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-one;tris(1,1,1-trifluoropropan-2-one) (CID 160899762) is 2-(1,3-benzothiazol-2-ylsulfanyl)-6-ethyl-4-imidazol-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-(5,6-dimethyl-2-pyrido[2,3-b]pyrazin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;6-ethyl-2,4-dipyridin-3-yloxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine;6-[2-[(6-ethyl-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethylamino]pyridine-3-carboxylic acid;6-ethyl-4-(3-imidazol-1-ylpropylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;3-ethyl-7-methyl-10-methylsulfanyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-one;tris(1,1,1-trifluoropropan-2-one).

What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-6-ethyl-4-imidazol-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-(5,6-dimethyl-2-pyrido[2,3-b]pyrazin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;6-ethyl-2,4-dipyridin-3-yloxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine;6-[2-[(6-ethyl-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethylamino]pyridine-3-carboxylic acid;6-ethyl-4-(3-imidazol-1-ylpropylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;3-ethyl-7-methyl-10-methylsulfanyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-one;tris(1,1,1-trifluoropropan-2-one)?

The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-6-ethyl-4-imidazol-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-(5,6-dimethyl-2-pyrido[2,3-b]pyrazin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;6-ethyl-2,4-dipyridin-3-yloxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine;6-[2-[(6-ethyl-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethylamino]pyridine-3-carboxylic acid;6-ethyl-4-(3-imidazol-1-ylpropylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;3-ethyl-7-methyl-10-methylsulfanyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-one;tris(1,1,1-trifluoropropan-2-one) is CC(=O)C(F)(F)F.CC(=O)C(F)(F)F.CC(=O)C(F)(F)F.CCc1[nH]c2nc(Oc3cccnc3)nc(Oc3cccnc3)c2c1C(F)(F)F.CCc1[nH]c2nc(SC)nc3c2c1C(=O)CN3C.CCc1[nH]c2nc(Sc3cccnc3)nc(NCCCn3ccnc3)c2c1C=O.CCc1[nH]c2nc(Sc3cccnc3)nc(NCCNc3ccc(C(=O)O)cn3)c2c1C=O.CCc1[nH]c2nc(Sc3nc4ccccc4s3)nc(-n3ccnc3)c2c1C=O.Cc1[nH]c2nc(Sc3cnc4cccnc4n3)nc(N3CC(O)C3)c2c1C.

What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-6-ethyl-4-imidazol-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-(5,6-dimethyl-2-pyrido[2,3-b]pyrazin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;6-ethyl-2,4-dipyridin-3-yloxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine;6-[2-[(6-ethyl-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethylamino]pyridine-3-carboxylic acid;6-ethyl-4-(3-imidazol-1-ylpropylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;3-ethyl-7-methyl-10-methylsulfanyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-one;tris(1,1,1-trifluoropropan-2-one)?

The InChIKey is SPIPIMMHBKFDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O3S.C20H21N7OS.C19H14F3N5O2.C19H14N6OS2.C18H17N7OS.C12H14N4OS.3C3H3F3O/c1-2-16-15(12-30)18-19(25-9-8-24-17-6-5-13(10-26-17)21(31)32)28-22(29-20(18)27-16)33-14-4-3-7-23-11-14;1-2-16-15(12-28)17-18(23-7-4-9-27-10-8-22-13-27)25-20(26-19(17)24-16)29-14-5-3-6-21-11-14;1-2-13-15(19(20,21)22)14-16(25-13)26-18(29-12-6-4-8-24-10-12)27-17(14)28-11-5-3-7-23-9-11;1-2-12-11(9-26)15-16(21-12)23-18(24-17(15)25-8-7-20-10-25)28-19-22-13-5-3-4-6-14(13)27-19;1-9-10(2)21-16-14(9)17(25-7-11(26)8-25)24-18(23-16)27-13-6-20-12-4-3-5-19-15(12)22-13;1-4-6-8-7(17)5-16(2)11-9(8)10(13-6)14-12(15-11)18-3;3*1-2(7)3(4,5)6/h3-7,10-12H,2,8-9H2,1H3,(H,24,26)(H,31,32)(H2,25,27,28,29);3,5-6,8,10-13H,2,4,7,9H2,1H3,(H2,23,24,25,26);3-10H,2H2,1H3,(H,25,26,27);3-10H,2H2,1H3,(H,21,23,24);3-6,11,26H,7-8H2,1-2H3,(H,21,23,24);4-5H2,1-3H3,(H,13,14,15);3*1H3.

What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-6-ethyl-4-imidazol-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-(5,6-dimethyl-2-pyrido[2,3-b]pyrazin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;6-ethyl-2,4-dipyridin-3-yloxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine;6-[2-[(6-ethyl-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethylamino]pyridine-3-carboxylic acid;6-ethyl-4-(3-imidazol-1-ylpropylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;3-ethyl-7-methyl-10-methylsulfanyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-one;tris(1,1,1-trifluoropropan-2-one)?

2-(1,3-benzothiazol-2-ylsulfanyl)-6-ethyl-4-imidazol-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-(5,6-dimethyl-2-pyrido[2,3-b]pyrazin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;6-ethyl-2,4-dipyridin-3-yloxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine;6-[2-[(6-ethyl-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethylamino]pyridine-3-carboxylic acid;6-ethyl-4-(3-imidazol-1-ylpropylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;3-ethyl-7-methyl-10-methylsulfanyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-one;tris(1,1,1-trifluoropropan-2-one) has a molecular weight of 2656.81 g/mol, XLogP of 23.80, 34 rotatable bonds, 11 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-6-ethyl-4-imidazol-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-(5,6-dimethyl-2-pyrido[2,3-b]pyrazin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;6-ethyl-2,4-dipyridin-3-yloxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine;6-[2-[(6-ethyl-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethylamino]pyridine-3-carboxylic acid;6-ethyl-4-(3-imidazol-1-ylpropylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;3-ethyl-7-methyl-10-methylsulfanyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-one;tris(1,1,1-trifluoropropan-2-one) is sourced from PubChem (CID 160899762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).