2-[2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid

C25H22FN7O3 — CID 155102960

IUPAC2-[2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCC(O)(c4ccc(F)cc4)CC3)nc21
InChIInChI=1S/C25H22FN7O3/c26-18-7-5-17(6-8-18)25(36)9-11-31(12-10-25)24-29-22-21(27-15-32(22)14-20(34)35)23(30-24)33-19-4-2-1-3-16(19)13-28-33/h1-8,13,15,36H,9-12,14H2,(H,34,35)
InChIKeyOYWHDJZZIQJHBZ-UHFFFAOYSA-N
MW487.50 g/mol
LogP2.88
Rot. Bonds5

About 2-[2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid

2-[2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid (PubChem CID 155102960) has the molecular formula C25H22FN7O3 and a molecular weight of 487.50 g/mol. Its IUPAC name is 2-[2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid
PubChem CID155102960
Molecular FormulaC25H22FN7O3
Molecular Weight487.50 g/mol
Exact Mass487.18
IUPAC Name2-[2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCC(O)(c4ccc(F)cc4)CC3)nc21
InChIInChI=1S/C25H22FN7O3/c26-18-7-5-17(6-8-18)25(36)9-11-31(12-10-25)24-29-22-21(27-15-32(22)14-20(34)35)23(30-24)33-19-4-2-1-3-16(19)13-28-33/h1-8,13,15,36H,9-12,14H2,(H,34,35)
InChIKeyOYWHDJZZIQJHBZ-UHFFFAOYSA-N
XLogP2.88
TPSA122.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid?
The IUPAC name of 2-[2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid (CID 155102960) is 2-[2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid?
The canonical SMILES for 2-[2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid is O=C(O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCC(O)(c4ccc(F)cc4)CC3)nc21.
What is the InChIKey of 2-[2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid?
The InChIKey is OYWHDJZZIQJHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7O3/c26-18-7-5-17(6-8-18)25(36)9-11-31(12-10-25)24-29-22-21(27-15-32(22)14-20(34)35)23(30-24)33-19-4-2-1-3-16(19)13-28-33/h1-8,13,15,36H,9-12,14H2,(H,34,35).
What are the key properties of 2-[2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid?
2-[2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid has a molecular weight of 487.50 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid is sourced from PubChem (CID 155102960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).