2-[1-ethylsulfonyl-3-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(3-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(pyrimidin-5-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

C66H68N26O7S6 — CID 158603491

About 2-[1-ethylsulfonyl-3-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(3-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(pyrimidin-5-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-ethylsulfonyl-3-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(3-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(pyrimidin-5-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 158603491) has the molecular formula C66H68N26O7S6 and a molecular weight of 1529.85 g/mol. Its IUPAC name is 2-[1-ethylsulfonyl-3-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(3-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(pyrimidin-5-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-ethylsulfonyl-3-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(3-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(pyrimidin-5-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 158603491
• Molecular Formula: C66H68N26O7S6
• Molecular Weight: 1529.85 g/mol
• Exact Mass: 1528.41
• IUPAC Name: 2-[1-ethylsulfonyl-3-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(3-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(pyrimidin-5-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cccc(N5CCOCC5)c4)nc4ccsc34)cn2)C1.CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cncnc4)nc4ccsc34)cn2)C1.CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cnn(C)c4)nc4ccsc34)cn2)C1
• InChI: InChI=1S/C26H28N8O3S2.C20H21N9O2S2.C20H19N9O2S2/c1-2-39(35,36)33-17-26(18-33,7-8-27)34-16-19(15-28-34)23-24-22(6-13-38-24)30-25(31-23)29-20-4-3-5-21(14-20)32-9-11-37-12-10-32;1-3-33(30,31)28-12-20(13-28,5-6-21)29-10-14(8-23-29)17-18-16(4-7-32-18)25-19(26-17)24-15-9-22-27(2)11-15;1-2-33(30,31)28-11-20(12-28,4-5-21)29-10-14(7-24-29)17-18-16(3-6-32-18)26-19(27-17)25-15-8-22-13-23-9-15/h3-6,13-16H,2,7,9-12,17-18H2,1H3,(H,29,30,31);4,7-11H,3,5,12-13H2,1-2H3,(H,24,25,26);3,6-10,13H,2,4,11-12H2,1H3,(H,25,26,27)
• InChIKey: HVXUSQBOGCTDCH-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 406.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 33
• Rotatable Bonds: 22
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1529.85
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethylsulfonyl-3-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(3-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(pyrimidin-5-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[1-ethylsulfonyl-3-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(3-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(pyrimidin-5-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 158603491) is 2-[1-ethylsulfonyl-3-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(3-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(pyrimidin-5-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[1-ethylsulfonyl-3-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(3-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(pyrimidin-5-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-ethylsulfonyl-3-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(3-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(pyrimidin-5-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cccc(N5CCOCC5)c4)nc4ccsc34)cn2)C1.CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cncnc4)nc4ccsc34)cn2)C1.CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cnn(C)c4)nc4ccsc34)cn2)C1.

What is the InChIKey of 2-[1-ethylsulfonyl-3-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(3-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(pyrimidin-5-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is HVXUSQBOGCTDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O3S2.C20H21N9O2S2.C20H19N9O2S2/c1-2-39(35,36)33-17-26(18-33,7-8-27)34-16-19(15-28-34)23-24-22(6-13-38-24)30-25(31-23)29-20-4-3-5-21(14-20)32-9-11-37-12-10-32;1-3-33(30,31)28-12-20(13-28,5-6-21)29-10-14(8-23-29)17-18-16(4-7-32-18)25-19(26-17)24-15-9-22-27(2)11-15;1-2-33(30,31)28-11-20(12-28,4-5-21)29-10-14(7-24-29)17-18-16(3-6-32-18)26-19(27-17)25-15-8-22-13-23-9-15/h3-6,13-16H,2,7,9-12,17-18H2,1H3,(H,29,30,31);4,7-11H,3,5,12-13H2,1-2H3,(H,24,25,26);3,6-10,13H,2,4,11-12H2,1H3,(H,25,26,27).

What are the key properties of 2-[1-ethylsulfonyl-3-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(3-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(pyrimidin-5-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

2-[1-ethylsulfonyl-3-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(3-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(pyrimidin-5-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 1529.85 g/mol, XLogP of 8.08, 22 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-ethylsulfonyl-3-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(3-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(pyrimidin-5-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 158603491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).