2-fluoro-6-[[2-[2-methoxy-4-[4-(4-sulfanylpiperazin-1-yl)piperidin-1-yl]anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide

C36H40FN9O4S2 — CID 89045339

About 2-fluoro-6-[[2-[2-methoxy-4-[4-(4-sulfanylpiperazin-1-yl)piperidin-1-yl]anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide

2-fluoro-6-[[2-[2-methoxy-4-[4-(4-sulfanylpiperazin-1-yl)piperidin-1-yl]anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 89045339) has the molecular formula C36H40FN9O4S2 and a molecular weight of 745.91 g/mol. Its IUPAC name is 2-fluoro-6-[[2-[2-methoxy-4-[4-(4-sulfanylpiperazin-1-yl)piperidin-1-yl]anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-6-[[2-[2-methoxy-4-[4-(4-sulfanylpiperazin-1-yl)piperidin-1-yl]anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
• PubChem CID: 89045339
• Molecular Formula: C36H40FN9O4S2
• Molecular Weight: 745.91 g/mol
• Exact Mass: 745.26
• IUPAC Name: 2-fluoro-6-[[2-[2-methoxy-4-[4-(4-sulfanylpiperazin-1-yl)piperidin-1-yl]anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
• SMILES: COc1cc(N2CCC(N3CCN(S)CC3)CC2)ccc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2ccn(S(=O)(=O)c3ccc(C)cc3)c2n1
• InChI: InChI=1S/C36H40FN9O4S2/c1-23-6-9-26(10-7-23)52(48,49)46-17-14-27-34(39-30-5-3-4-28(37)32(30)33(38)47)41-36(42-35(27)46)40-29-11-8-25(22-31(29)50-2)43-15-12-24(13-16-43)44-18-20-45(51)21-19-44/h3-11,14,17,22,24,51H,12-13,15-16,18-21H2,1-2H3,(H2,38,47)(H2,39,40,41,42)
• InChIKey: GBLILSROMLFAKQ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 150.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	745.91
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[2-[2-methoxy-4-[4-(4-sulfanylpiperazin-1-yl)piperidin-1-yl]anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?

The IUPAC name of 2-fluoro-6-[[2-[2-methoxy-4-[4-(4-sulfanylpiperazin-1-yl)piperidin-1-yl]anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (CID 89045339) is 2-fluoro-6-[[2-[2-methoxy-4-[4-(4-sulfanylpiperazin-1-yl)piperidin-1-yl]anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.

What is the SMILES notation for 2-fluoro-6-[[2-[2-methoxy-4-[4-(4-sulfanylpiperazin-1-yl)piperidin-1-yl]anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?

The canonical SMILES for 2-fluoro-6-[[2-[2-methoxy-4-[4-(4-sulfanylpiperazin-1-yl)piperidin-1-yl]anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is COc1cc(N2CCC(N3CCN(S)CC3)CC2)ccc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2ccn(S(=O)(=O)c3ccc(C)cc3)c2n1.

What is the InChIKey of 2-fluoro-6-[[2-[2-methoxy-4-[4-(4-sulfanylpiperazin-1-yl)piperidin-1-yl]anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?

The InChIKey is GBLILSROMLFAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40FN9O4S2/c1-23-6-9-26(10-7-23)52(48,49)46-17-14-27-34(39-30-5-3-4-28(37)32(30)33(38)47)41-36(42-35(27)46)40-29-11-8-25(22-31(29)50-2)43-15-12-24(13-16-43)44-18-20-45(51)21-19-44/h3-11,14,17,22,24,51H,12-13,15-16,18-21H2,1-2H3,(H2,38,47)(H2,39,40,41,42).

What are the key properties of 2-fluoro-6-[[2-[2-methoxy-4-[4-(4-sulfanylpiperazin-1-yl)piperidin-1-yl]anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?

2-fluoro-6-[[2-[2-methoxy-4-[4-(4-sulfanylpiperazin-1-yl)piperidin-1-yl]anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 745.91 g/mol, XLogP of 5.14, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-6-[[2-[2-methoxy-4-[4-(4-sulfanylpiperazin-1-yl)piperidin-1-yl]anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 89045339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).