1-[2-[1-(2-amino-5-fluoropyrimidin-4-yl)-1'-methylspiro[2H-indole-3,3'-pyrrolidine]-6-yl]ethynyl]cyclopentan-1-ol

C23H26FN5O — CID 58221594

About 1-[2-[1-(2-amino-5-fluoropyrimidin-4-yl)-1'-methylspiro[2H-indole-3,3'-pyrrolidine]-6-yl]ethynyl]cyclopentan-1-ol

1-[2-[1-(2-amino-5-fluoropyrimidin-4-yl)-1'-methylspiro[2H-indole-3,3'-pyrrolidine]-6-yl]ethynyl]cyclopentan-1-ol (PubChem CID 58221594) has the molecular formula C23H26FN5O and a molecular weight of 407.49 g/mol. Its IUPAC name is 1-[2-[1-(2-amino-5-fluoropyrimidin-4-yl)-1'-methylspiro[2H-indole-3,3'-pyrrolidine]-6-yl]ethynyl]cyclopentan-1-ol.

Molecular Properties

• Compound Name: 1-[2-[1-(2-amino-5-fluoropyrimidin-4-yl)-1'-methylspiro[2H-indole-3,3'-pyrrolidine]-6-yl]ethynyl]cyclopentan-1-ol
• PubChem CID: 58221594
• Molecular Formula: C23H26FN5O
• Molecular Weight: 407.49 g/mol
• Exact Mass: 407.21
• IUPAC Name: 1-[2-[1-(2-amino-5-fluoropyrimidin-4-yl)-1'-methylspiro[2H-indole-3,3'-pyrrolidine]-6-yl]ethynyl]cyclopentan-1-ol
• SMILES: CN1CCC2(C1)CN(c1nc(N)ncc1F)c1cc(C#CC3(O)CCCC3)ccc12
• InChI: InChI=1S/C23H26FN5O/c1-28-11-10-22(14-28)15-29(20-18(24)13-26-21(25)27-20)19-12-16(4-5-17(19)22)6-9-23(30)7-2-3-8-23/h4-5,12-13,30H,2-3,7-8,10-11,14-15H2,1H3,(H2,25,26,27)
• InChIKey: SPURMLQOLSJZDK-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.49
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(2-amino-5-fluoropyrimidin-4-yl)-1'-methylspiro[2H-indole-3,3'-pyrrolidine]-6-yl]ethynyl]cyclopentan-1-ol?

The IUPAC name of 1-[2-[1-(2-amino-5-fluoropyrimidin-4-yl)-1'-methylspiro[2H-indole-3,3'-pyrrolidine]-6-yl]ethynyl]cyclopentan-1-ol (CID 58221594) is 1-[2-[1-(2-amino-5-fluoropyrimidin-4-yl)-1'-methylspiro[2H-indole-3,3'-pyrrolidine]-6-yl]ethynyl]cyclopentan-1-ol.

What is the SMILES notation for 1-[2-[1-(2-amino-5-fluoropyrimidin-4-yl)-1'-methylspiro[2H-indole-3,3'-pyrrolidine]-6-yl]ethynyl]cyclopentan-1-ol?

The canonical SMILES for 1-[2-[1-(2-amino-5-fluoropyrimidin-4-yl)-1'-methylspiro[2H-indole-3,3'-pyrrolidine]-6-yl]ethynyl]cyclopentan-1-ol is CN1CCC2(C1)CN(c1nc(N)ncc1F)c1cc(C#CC3(O)CCCC3)ccc12.

What is the InChIKey of 1-[2-[1-(2-amino-5-fluoropyrimidin-4-yl)-1'-methylspiro[2H-indole-3,3'-pyrrolidine]-6-yl]ethynyl]cyclopentan-1-ol?

The InChIKey is SPURMLQOLSJZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O/c1-28-11-10-22(14-28)15-29(20-18(24)13-26-21(25)27-20)19-12-16(4-5-17(19)22)6-9-23(30)7-2-3-8-23/h4-5,12-13,30H,2-3,7-8,10-11,14-15H2,1H3,(H2,25,26,27).

What are the key properties of 1-[2-[1-(2-amino-5-fluoropyrimidin-4-yl)-1'-methylspiro[2H-indole-3,3'-pyrrolidine]-6-yl]ethynyl]cyclopentan-1-ol?

1-[2-[1-(2-amino-5-fluoropyrimidin-4-yl)-1'-methylspiro[2H-indole-3,3'-pyrrolidine]-6-yl]ethynyl]cyclopentan-1-ol has a molecular weight of 407.49 g/mol, XLogP of 2.58, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-(2-amino-5-fluoropyrimidin-4-yl)-1'-methylspiro[2H-indole-3,3'-pyrrolidine]-6-yl]ethynyl]cyclopentan-1-ol is sourced from PubChem (CID 58221594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).