1'-cyclopentyl-2-[3-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]spiro[5,7-dihydropyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2'-one

C29H38FN7O2 — CID 154963646

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

1'-cyclopentyl-2-[3-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]spiro[5,7-dihydropyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2'-one (PubChem CID 154963646) has the molecular formula C29H38FN7O2 and a molecular weight of 535.67 g/mol. Its IUPAC name is 1'-cyclopentyl-2-[3-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]spiro[5,7-dihydropyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2'-one.

Molecular Properties

• Compound Name: 1'-cyclopentyl-2-[3-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]spiro[5,7-dihydropyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2'-one
• PubChem CID: 154963646
• Molecular Formula: C29H38FN7O2
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.31
• IUPAC Name: 1'-cyclopentyl-2-[3-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]spiro[5,7-dihydropyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2'-one
• SMILES: O=C1N(C2CCCC2)CCC12Cc1cnc(Nc3ccc(N4CCC(N5CCOCC5)CC4)c(F)c3)nc1N2
• InChI: InChI=1S/C29H38FN7O2/c30-24-17-21(5-6-25(24)36-10-7-22(8-11-36)35-13-15-39-16-14-35)32-28-31-19-20-18-29(34-26(20)33-28)9-12-37(27(29)38)23-3-1-2-4-23/h5-6,17,19,22-23H,1-4,7-16,18H2,(H2,31,32,33,34)
• InChIKey: GENYCEOKFDJXAV-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 85.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	3.54
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 1'-cyclopentyl-2-[3-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]spiro[5,7-dihydropyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2'-one?

The IUPAC name of 1'-cyclopentyl-2-[3-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]spiro[5,7-dihydropyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2'-one (CID 154963646) is 1'-cyclopentyl-2-[3-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]spiro[5,7-dihydropyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2'-one.

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

The canonical SMILES for 1'-cyclopentyl-2-[3-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]spiro[5,7-dihydropyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2'-one is O=C1N(C2CCCC2)CCC12Cc1cnc(Nc3ccc(N4CCC(N5CCOCC5)CC4)c(F)c3)nc1N2.

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

The InChIKey is GENYCEOKFDJXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN7O2/c30-24-17-21(5-6-25(24)36-10-7-22(8-11-36)35-13-15-39-16-14-35)32-28-31-19-20-18-29(34-26(20)33-28)9-12-37(27(29)38)23-3-1-2-4-23/h5-6,17,19,22-23H,1-4,7-16,18H2,(H2,31,32,33,34).

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

1'-cyclopentyl-2-[3-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]spiro[5,7-dihydropyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2'-one has a molecular weight of 535.67 g/mol, XLogP of 3.54, 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-morpholin-4-ylpiperidin-1-yl)anilino]spiro[5,7-dihydropyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2'-one is sourced from PubChem (CID 154963646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).