N-[3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

C30H38N8O3S2 — CID 139306238

About N-[3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

N-[3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 139306238) has the molecular formula C30H38N8O3S2 and a molecular weight of 622.82 g/mol. Its IUPAC name is N-[3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
• PubChem CID: 139306238
• Molecular Formula: C30H38N8O3S2
• Molecular Weight: 622.82 g/mol
• Exact Mass: 622.25
• IUPAC Name: N-[3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(Nc2cccc(NS(C)(=O)=O)c2)c2sccc2n1
• InChI: InChI=1S/C30H38N8O3S2/c1-36-14-16-38(17-15-36)23-9-12-37(13-10-23)24-7-8-25(27(20-24)41-2)32-30-33-26-11-18-42-28(26)29(34-30)31-21-5-4-6-22(19-21)35-43(3,39)40/h4-8,11,18-20,23,35H,9-10,12-17H2,1-3H3,(H2,31,32,33,34)
• InChIKey: VFFNISMKHIZXFJ-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 114.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.82
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?

The IUPAC name of N-[3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 139306238) is N-[3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

What is the SMILES notation for N-[3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?

The canonical SMILES for N-[3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(Nc2cccc(NS(C)(=O)=O)c2)c2sccc2n1.

What is the InChIKey of N-[3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?

The InChIKey is VFFNISMKHIZXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O3S2/c1-36-14-16-38(17-15-36)23-9-12-37(13-10-23)24-7-8-25(27(20-24)41-2)32-30-33-26-11-18-42-28(26)29(34-30)31-21-5-4-6-22(19-21)35-43(3,39)40/h4-8,11,18-20,23,35H,9-10,12-17H2,1-3H3,(H2,31,32,33,34).

What are the key properties of N-[3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?

N-[3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 622.82 g/mol, XLogP of 4.77, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 139306238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).