4-N-(1-ethenylsulfonylspiro[2H-indole-3,1'-cyclopropane]-6-yl)-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

C27H30FN7O2S — CID 118507456

About 4-N-(1-ethenylsulfonylspiro[2H-indole-3,1'-cyclopropane]-6-yl)-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

4-N-(1-ethenylsulfonylspiro[2H-indole-3,1'-cyclopropane]-6-yl)-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 118507456) has the molecular formula C27H30FN7O2S and a molecular weight of 535.65 g/mol. Its IUPAC name is 4-N-(1-ethenylsulfonylspiro[2H-indole-3,1'-cyclopropane]-6-yl)-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(1-ethenylsulfonylspiro[2H-indole-3,1'-cyclopropane]-6-yl)-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 118507456
• Molecular Formula: C27H30FN7O2S
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.22
• IUPAC Name: 4-N-(1-ethenylsulfonylspiro[2H-indole-3,1'-cyclopropane]-6-yl)-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
• SMILES: C=CS(=O)(=O)N1CC2(CC2)c2ccc(Nc3nc(Nc4ccc(N5CCN(C)CC5)cc4)ncc3F)cc21
• InChI: InChI=1S/C27H30FN7O2S/c1-3-38(36,37)35-18-27(10-11-27)22-9-6-20(16-24(22)35)30-25-23(28)17-29-26(32-25)31-19-4-7-21(8-5-19)34-14-12-33(2)13-15-34/h3-9,16-17H,1,10-15,18H2,2H3,(H2,29,30,31,32)
• InChIKey: ZFYGRINAPOXIQG-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 93.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	4.18
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 4-N-(1-ethenylsulfonylspiro[2H-indole-3,1'-cyclopropane]-6-yl)-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(1-ethenylsulfonylspiro[2H-indole-3,1'-cyclopropane]-6-yl)-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 118507456) is 4-N-(1-ethenylsulfonylspiro[2H-indole-3,1'-cyclopropane]-6-yl)-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(1-ethenylsulfonylspiro[2H-indole-3,1'-cyclopropane]-6-yl)-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(1-ethenylsulfonylspiro[2H-indole-3,1'-cyclopropane]-6-yl)-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is C=CS(=O)(=O)N1CC2(CC2)c2ccc(Nc3nc(Nc4ccc(N5CCN(C)CC5)cc4)ncc3F)cc21.

What is the InChIKey of 4-N-(1-ethenylsulfonylspiro[2H-indole-3,1'-cyclopropane]-6-yl)-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?

The InChIKey is ZFYGRINAPOXIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O2S/c1-3-38(36,37)35-18-27(10-11-27)22-9-6-20(16-24(22)35)30-25-23(28)17-29-26(32-25)31-19-4-7-21(8-5-19)34-14-12-33(2)13-15-34/h3-9,16-17H,1,10-15,18H2,2H3,(H2,29,30,31,32).

What are the key properties of 4-N-(1-ethenylsulfonylspiro[2H-indole-3,1'-cyclopropane]-6-yl)-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?

4-N-(1-ethenylsulfonylspiro[2H-indole-3,1'-cyclopropane]-6-yl)-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 535.65 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(1-ethenylsulfonylspiro[2H-indole-3,1'-cyclopropane]-6-yl)-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 118507456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).