N-[3-[2-(3-methoxy-4-piperazin-1-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide

C27H32N6O3S2 — CID 153465817

About N-[3-[2-(3-methoxy-4-piperazin-1-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide

N-[3-[2-(3-methoxy-4-piperazin-1-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide (PubChem CID 153465817) has the molecular formula C27H32N6O3S2 and a molecular weight of 552.73 g/mol. Its IUPAC name is N-[3-[2-(3-methoxy-4-piperazin-1-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-(3-methoxy-4-piperazin-1-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
• PubChem CID: 153465817
• Molecular Formula: C27H32N6O3S2
• Molecular Weight: 552.73 g/mol
• Exact Mass: 552.20
• IUPAC Name: N-[3-[2-(3-methoxy-4-piperazin-1-ylanilino)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)ccc1N1CCNCC1
• InChI: InChI=1S/C27H32N6O3S2/c1-27(2,3)38(34,35)32-20-7-5-6-18(14-20)21-17-37-24-16-29-26(31-25(21)24)30-19-8-9-22(23(15-19)36-4)33-12-10-28-11-13-33/h5-9,14-17,28,32H,10-13H2,1-4H3,(H,29,30,31)
• InChIKey: UYBDXOLOSZNSSI-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.73
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
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-(3-methoxy-4-piperazin-1-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?

The IUPAC name of N-[3-[2-(3-methoxy-4-piperazin-1-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide (CID 153465817) is N-[3-[2-(3-methoxy-4-piperazin-1-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide.

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

The canonical SMILES for N-[3-[2-(3-methoxy-4-piperazin-1-ylanilino)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)ccc1N1CCNCC1.

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

The InChIKey is UYBDXOLOSZNSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3S2/c1-27(2,3)38(34,35)32-20-7-5-6-18(14-20)21-17-37-24-16-29-26(31-25(21)24)30-19-8-9-22(23(15-19)36-4)33-12-10-28-11-13-33/h5-9,14-17,28,32H,10-13H2,1-4H3,(H,29,30,31).

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

N-[3-[2-(3-methoxy-4-piperazin-1-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide has a molecular weight of 552.73 g/mol, XLogP of 5.06, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(3-methoxy-4-piperazin-1-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 153465817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).