N-[2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide

C31H42N8O3S2 — CID 155424753

About N-[2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide

N-[2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide (PubChem CID 155424753) has the molecular formula C31H42N8O3S2 and a molecular weight of 638.86 g/mol. Its IUPAC name is N-[2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
• PubChem CID: 155424753
• Molecular Formula: C31H42N8O3S2
• Molecular Weight: 638.86 g/mol
• Exact Mass: 638.28
• IUPAC Name: N-[2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
• SMILES: COc1cc(N2CCC(N(C)C)CC2)c(NC(C)C)cc1Nc1nc(Nc2ccccc2N(C)S(C)(=O)=O)c2sccc2n1
• InChI: InChI=1S/C31H42N8O3S2/c1-20(2)32-24-18-25(28(42-6)19-27(24)39-15-12-21(13-16-39)37(3)4)35-31-34-23-14-17-43-29(23)30(36-31)33-22-10-8-9-11-26(22)38(5)44(7,40)41/h8-11,14,17-21,32H,12-13,15-16H2,1-7H3,(H2,33,34,35,36)
• InChIKey: SBPOGWLERRUQGV-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 114.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	638.86
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?

The IUPAC name of N-[2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide (CID 155424753) is N-[2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide is COc1cc(N2CCC(N(C)C)CC2)c(NC(C)C)cc1Nc1nc(Nc2ccccc2N(C)S(C)(=O)=O)c2sccc2n1.

What is the InChIKey of N-[2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?

The InChIKey is SBPOGWLERRUQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N8O3S2/c1-20(2)32-24-18-25(28(42-6)19-27(24)39-15-12-21(13-16-39)37(3)4)35-31-34-23-14-17-43-29(23)30(36-31)33-22-10-8-9-11-26(22)38(5)44(7,40)41/h8-11,14,17-21,32H,12-13,15-16H2,1-7H3,(H2,33,34,35,36).

What are the key properties of N-[2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?

N-[2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide has a molecular weight of 638.86 g/mol, XLogP of 5.93, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 155424753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).