4-tert-butyl-2-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carbonitrile;2-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methoxy-6-phenylpyrimidin-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine

C89H66F2N30O2S6 — CID 159232984

About 4-tert-butyl-2-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carbonitrile;2-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methoxy-6-phenylpyrimidin-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine

4-tert-butyl-2-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carbonitrile;2-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methoxy-6-phenylpyrimidin-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 159232984) has the molecular formula C89H66F2N30O2S6 and a molecular weight of 1818.11 g/mol. Its IUPAC name is 4-tert-butyl-2-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carbonitrile;2-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methoxy-6-phenylpyrimidin-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carbonitrile;2-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methoxy-6-phenylpyrimidin-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 159232984
• Molecular Formula: C89H66F2N30O2S6
• Molecular Weight: 1818.11 g/mol
• Exact Mass: 1816.43
• IUPAC Name: 4-tert-butyl-2-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carbonitrile;2-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methoxy-6-phenylpyrimidin-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine
• SMILES: CC(C)(C)c1nc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)sc1C#N.CCc1oc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)nc1-c1ccccc1.COc1cc(-c2ccccc2)nc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)n1.Fc1cc(F)c2nc(Nc3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)sc2c1
• InChI: InChI=1S/C24H18N8OS.C24H19N7OS.C21H18N8S2.C20H11F2N7S2/c1-33-20-12-19(14-5-3-2-4-6-14)28-23(29-20)31-24-27-18-9-10-34-21(18)22(30-24)26-16-7-8-17-15(11-16)13-25-32-17;1-2-19-20(14-6-4-3-5-7-14)28-24(32-19)30-23-27-18-10-11-33-21(18)22(29-23)26-16-8-9-17-15(12-16)13-25-31-17;1-21(2,3)17-15(9-22)31-20(26-17)28-19-25-14-6-7-30-16(14)18(27-19)24-12-4-5-13-11(8-12)10-23-29-13;21-10-6-12(22)16-15(7-10)31-20(26-16)28-19-25-14-3-4-30-17(14)18(27-19)24-11-1-2-13-9(5-11)8-23-29-13/h2-13H,1H3,(H,25,32)(H2,26,27,28,29,30,31);3-13H,2H2,1H3,(H,25,31)(H2,26,27,28,29,30);4-8,10H,1-3H3,(H,23,29)(H2,24,25,26,27,28);1-8H,(H,23,29)(H2,24,25,26,27,28)
• InChIKey: KTDCASJILQVTOI-UHFFFAOYSA-N
• XLogP: 23.42
• TPSA: 424.69 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 34
• Rotatable Bonds: 20
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1818.11
LogP ≤ 5	23.42
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carbonitrile;2-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methoxy-6-phenylpyrimidin-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of 4-tert-butyl-2-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carbonitrile;2-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methoxy-6-phenylpyrimidin-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 159232984) is 4-tert-butyl-2-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carbonitrile;2-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methoxy-6-phenylpyrimidin-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-tert-butyl-2-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carbonitrile;2-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methoxy-6-phenylpyrimidin-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine?

The canonical SMILES for 4-tert-butyl-2-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carbonitrile;2-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methoxy-6-phenylpyrimidin-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine is CC(C)(C)c1nc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)sc1C#N.CCc1oc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)nc1-c1ccccc1.COc1cc(-c2ccccc2)nc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)n1.Fc1cc(F)c2nc(Nc3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)sc2c1.

What is the InChIKey of 4-tert-butyl-2-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carbonitrile;2-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methoxy-6-phenylpyrimidin-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine?

The InChIKey is KTDCASJILQVTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N8OS.C24H19N7OS.C21H18N8S2.C20H11F2N7S2/c1-33-20-12-19(14-5-3-2-4-6-14)28-23(29-20)31-24-27-18-9-10-34-21(18)22(30-24)26-16-7-8-17-15(11-16)13-25-32-17;1-2-19-20(14-6-4-3-5-7-14)28-24(32-19)30-23-27-18-10-11-33-21(18)22(29-23)26-16-8-9-17-15(12-16)13-25-31-17;1-21(2,3)17-15(9-22)31-20(26-17)28-19-25-14-6-7-30-16(14)18(27-19)24-12-4-5-13-11(8-12)10-23-29-13;21-10-6-12(22)16-15(7-10)31-20(26-16)28-19-25-14-3-4-30-17(14)18(27-19)24-11-1-2-13-9(5-11)8-23-29-13/h2-13H,1H3,(H,25,32)(H2,26,27,28,29,30,31);3-13H,2H2,1H3,(H,25,31)(H2,26,27,28,29,30);4-8,10H,1-3H3,(H,23,29)(H2,24,25,26,27,28);1-8H,(H,23,29)(H2,24,25,26,27,28).

What are the key properties of 4-tert-butyl-2-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carbonitrile;2-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methoxy-6-phenylpyrimidin-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine?

4-tert-butyl-2-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carbonitrile;2-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methoxy-6-phenylpyrimidin-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 1818.11 g/mol, XLogP of 23.42, 20 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carbonitrile;2-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methoxy-6-phenylpyrimidin-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 159232984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).