1'-cyclopentyl-2-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]spiro[5,7-dihydropyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',5'-dione

C27H34FN7O2 — CID 154963600

About 1'-cyclopentyl-2-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]spiro[5,7-dihydropyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',5'-dione

1'-cyclopentyl-2-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]spiro[5,7-dihydropyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',5'-dione (PubChem CID 154963600) has the molecular formula C27H34FN7O2 and a molecular weight of 507.61 g/mol. Its IUPAC name is 1'-cyclopentyl-2-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]spiro[5,7-dihydropyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',5'-dione.

Molecular Properties

• Compound Name: 1'-cyclopentyl-2-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]spiro[5,7-dihydropyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',5'-dione
• PubChem CID: 154963600
• Molecular Formula: C27H34FN7O2
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.28
• IUPAC Name: 1'-cyclopentyl-2-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]spiro[5,7-dihydropyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',5'-dione
• SMILES: CC(C)N1CCN(c2ccc(Nc3ncc4c(n3)NC3(CC(=O)N(C5CCCC5)C3=O)C4)cc2F)CC1
• InChI: InChI=1S/C27H34FN7O2/c1-17(2)33-9-11-34(12-10-33)22-8-7-19(13-21(22)28)30-26-29-16-18-14-27(32-24(18)31-26)15-23(36)35(25(27)37)20-5-3-4-6-20/h7-8,13,16-17,20H,3-6,9-12,14-15H2,1-2H3,(H2,29,30,31,32)
• InChIKey: JSVNDADYFMTRSY-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 93.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	3.30
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1'-cyclopentyl-2-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]spiro[5,7-dihydropyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',5'-dione?

The IUPAC name of 1'-cyclopentyl-2-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]spiro[5,7-dihydropyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',5'-dione (CID 154963600) is 1'-cyclopentyl-2-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]spiro[5,7-dihydropyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',5'-dione.

What is the SMILES notation for 1'-cyclopentyl-2-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]spiro[5,7-dihydropyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',5'-dione?

The canonical SMILES for 1'-cyclopentyl-2-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]spiro[5,7-dihydropyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',5'-dione is CC(C)N1CCN(c2ccc(Nc3ncc4c(n3)NC3(CC(=O)N(C5CCCC5)C3=O)C4)cc2F)CC1.

What is the InChIKey of 1'-cyclopentyl-2-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]spiro[5,7-dihydropyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',5'-dione?

The InChIKey is JSVNDADYFMTRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN7O2/c1-17(2)33-9-11-34(12-10-33)22-8-7-19(13-21(22)28)30-26-29-16-18-14-27(32-24(18)31-26)15-23(36)35(25(27)37)20-5-3-4-6-20/h7-8,13,16-17,20H,3-6,9-12,14-15H2,1-2H3,(H2,29,30,31,32).

What are the key properties of 1'-cyclopentyl-2-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]spiro[5,7-dihydropyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',5'-dione?

1'-cyclopentyl-2-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]spiro[5,7-dihydropyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',5'-dione has a molecular weight of 507.61 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-cyclopentyl-2-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]spiro[5,7-dihydropyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',5'-dione is sourced from PubChem (CID 154963600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).