2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(oxan-4-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;oxan-4-amine

C43H55ClN14O6S4 — CID 158105016

About 2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(oxan-4-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;oxan-4-amine

2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(oxan-4-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;oxan-4-amine (PubChem CID 158105016) has the molecular formula C43H55ClN14O6S4 and a molecular weight of 1027.73 g/mol. Its IUPAC name is 2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(oxan-4-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;oxan-4-amine.

Molecular Properties

• Compound Name: 2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(oxan-4-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;oxan-4-amine
• PubChem CID: 158105016
• Molecular Formula: C43H55ClN14O6S4
• Molecular Weight: 1027.73 g/mol
• Exact Mass: 1026.30
• IUPAC Name: 2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(oxan-4-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;oxan-4-amine
• SMILES: C.CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Cl)nc4ccsc34)cn2)C1.CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(NC4CCOCC4)nc4ccsc34)cn2)C1.NC1CCOCC1
• InChI: InChI=1S/C21H25N7O3S2.C16H15ClN6O2S2.C5H11NO.CH4/c1-2-33(29,30)27-13-21(14-27,6-7-22)28-12-15(11-23-28)18-19-17(5-10-32-19)25-20(26-18)24-16-3-8-31-9-4-16;1-2-27(24,25)22-9-16(10-22,4-5-18)23-8-11(7-19-23)13-14-12(3-6-26-14)20-15(17)21-13;6-5-1-3-7-4-2-5;/h5,10-12,16H,2-4,6,8-9,13-14H2,1H3,(H,24,25,26);3,6-8H,2,4,9-10H2,1H3;5H,1-4,6H2;1H4
• InChIKey: FPSMSTIFPGDYCR-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 266.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.73
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(oxan-4-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;oxan-4-amine?

The IUPAC name of 2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(oxan-4-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;oxan-4-amine (CID 158105016) is 2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(oxan-4-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;oxan-4-amine.

What is the SMILES notation for 2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(oxan-4-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;oxan-4-amine?

The canonical SMILES for 2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(oxan-4-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;oxan-4-amine is C.CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Cl)nc4ccsc34)cn2)C1.CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(NC4CCOCC4)nc4ccsc34)cn2)C1.NC1CCOCC1.

What is the InChIKey of 2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(oxan-4-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;oxan-4-amine?

The InChIKey is FPSMSTIFPGDYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O3S2.C16H15ClN6O2S2.C5H11NO.CH4/c1-2-33(29,30)27-13-21(14-27,6-7-22)28-12-15(11-23-28)18-19-17(5-10-32-19)25-20(26-18)24-16-3-8-31-9-4-16;1-2-27(24,25)22-9-16(10-22,4-5-18)23-8-11(7-19-23)13-14-12(3-6-26-14)20-15(17)21-13;6-5-1-3-7-4-2-5;/h5,10-12,16H,2-4,6,8-9,13-14H2,1H3,(H,24,25,26);3,6-8H,2,4,9-10H2,1H3;5H,1-4,6H2;1H4.

What are the key properties of 2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(oxan-4-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;oxan-4-amine?

2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(oxan-4-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;oxan-4-amine has a molecular weight of 1027.73 g/mol, XLogP of 5.66, 12 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-[2-(oxan-4-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;oxan-4-amine is sourced from PubChem (CID 158105016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).