N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyanilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide

C30H38N6O3S2 — CID 147198696

About N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyanilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide

N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyanilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide (PubChem CID 147198696) has the molecular formula C30H38N6O3S2 and a molecular weight of 594.81 g/mol. Its IUPAC name is N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyanilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyanilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
• PubChem CID: 147198696
• Molecular Formula: C30H38N6O3S2
• Molecular Weight: 594.81 g/mol
• Exact Mass: 594.24
• IUPAC Name: N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyanilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
• SMILES: COc1cc(Nc2ncc3scc(-c4cccc(NS(=O)(=O)C(C)(C)C)c4)c3n2)ccc1N1CCC(N(C)C)CC1
• InChI: InChI=1S/C30H38N6O3S2/c1-30(2,3)41(37,38)34-22-9-7-8-20(16-22)24-19-40-27-18-31-29(33-28(24)27)32-21-10-11-25(26(17-21)39-6)36-14-12-23(13-15-36)35(4)5/h7-11,16-19,23,34H,12-15H2,1-6H3,(H,31,32,33)
• InChIKey: CCWRFWZKLTUSCF-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.81
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyanilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?

The IUPAC name of N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyanilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide (CID 147198696) is N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyanilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide.

What is the SMILES notation for N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyanilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?

The canonical SMILES for N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyanilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide is COc1cc(Nc2ncc3scc(-c4cccc(NS(=O)(=O)C(C)(C)C)c4)c3n2)ccc1N1CCC(N(C)C)CC1.

What is the InChIKey of N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyanilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?

The InChIKey is CCWRFWZKLTUSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O3S2/c1-30(2,3)41(37,38)34-22-9-7-8-20(16-22)24-19-40-27-18-31-29(33-28(24)27)32-21-10-11-25(26(17-21)39-6)36-14-12-23(13-15-36)35(4)5/h7-11,16-19,23,34H,12-15H2,1-6H3,(H,31,32,33).

What are the key properties of N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyanilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?

N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyanilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide has a molecular weight of 594.81 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyanilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 147198696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).