N-[2-fluoro-5-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide

C27H30F2N6O2S2 — CID 153465890

About N-[2-fluoro-5-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide

N-[2-fluoro-5-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide (PubChem CID 153465890) has the molecular formula C27H30F2N6O2S2 and a molecular weight of 572.71 g/mol. Its IUPAC name is N-[2-fluoro-5-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[2-fluoro-5-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
• PubChem CID: 153465890
• Molecular Formula: C27H30F2N6O2S2
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.18
• IUPAC Name: N-[2-fluoro-5-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
• SMILES: CN1CCN(c2ccc(Nc3ncc4scc(-c5ccc(F)c(NS(=O)(=O)C(C)(C)C)c5)c4n3)cc2F)CC1
• InChI: InChI=1S/C27H30F2N6O2S2/c1-27(2,3)39(36,37)33-22-13-17(5-7-20(22)28)19-16-38-24-15-30-26(32-25(19)24)31-18-6-8-23(21(29)14-18)35-11-9-34(4)10-12-35/h5-8,13-16,33H,9-12H2,1-4H3,(H,30,31,32)
• InChIKey: RBCVLVGSINLGNR-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[2-fluoro-5-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?

The IUPAC name of N-[2-fluoro-5-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide (CID 153465890) is N-[2-fluoro-5-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide.

What is the SMILES notation for N-[2-fluoro-5-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?

The canonical SMILES for N-[2-fluoro-5-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide is CN1CCN(c2ccc(Nc3ncc4scc(-c5ccc(F)c(NS(=O)(=O)C(C)(C)C)c5)c4n3)cc2F)CC1.

What is the InChIKey of N-[2-fluoro-5-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?

The InChIKey is RBCVLVGSINLGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6O2S2/c1-27(2,3)39(36,37)33-22-13-17(5-7-20(22)28)19-16-38-24-15-30-26(32-25(19)24)31-18-6-8-23(21(29)14-18)35-11-9-34(4)10-12-35/h5-8,13-16,33H,9-12H2,1-4H3,(H,30,31,32).

What are the key properties of N-[2-fluoro-5-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?

N-[2-fluoro-5-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide has a molecular weight of 572.71 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-5-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 153465890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).