2-[2-[4-(3-fluoro-5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid

C23H20FN9O3 — CID 155103676

IUPAC2-[2-[4-(3-fluoro-5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ncc(O)cc4F)CC3)nc21
InChIInChI=1S/C23H20FN9O3/c24-16-9-15(34)11-25-20(16)30-5-7-31(8-6-30)23-28-21-19(26-13-32(21)12-18(35)36)22(29-23)33-17-4-2-1-3-14(17)10-27-33/h1-4,9-11,13,34H,5-8,12H2,(H,35,36)
InChIKeyRPCLHKUEWOQPJO-UHFFFAOYSA-N
MW489.47 g/mol
LogP1.82
Rot. Bonds5

About 2-[2-[4-(3-fluoro-5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid

2-[2-[4-(3-fluoro-5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid (PubChem CID 155103676) has the molecular formula C23H20FN9O3 and a molecular weight of 489.47 g/mol. Its IUPAC name is 2-[2-[4-(3-fluoro-5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(3-fluoro-5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid
PubChem CID155103676
Molecular FormulaC23H20FN9O3
Molecular Weight489.47 g/mol
Exact Mass489.17
IUPAC Name2-[2-[4-(3-fluoro-5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ncc(O)cc4F)CC3)nc21
InChIInChI=1S/C23H20FN9O3/c24-16-9-15(34)11-25-20(16)30-5-7-31(8-6-30)23-28-21-19(26-13-32(21)12-18(35)36)22(29-23)33-17-4-2-1-3-14(17)10-27-33/h1-4,9-11,13,34H,5-8,12H2,(H,35,36)
InChIKeyRPCLHKUEWOQPJO-UHFFFAOYSA-N
XLogP1.82
TPSA138.32 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.47
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-fluoro-5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid?
The IUPAC name of 2-[2-[4-(3-fluoro-5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid (CID 155103676) is 2-[2-[4-(3-fluoro-5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-(3-fluoro-5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid?
The canonical SMILES for 2-[2-[4-(3-fluoro-5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid is O=C(O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ncc(O)cc4F)CC3)nc21.
What is the InChIKey of 2-[2-[4-(3-fluoro-5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid?
The InChIKey is RPCLHKUEWOQPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN9O3/c24-16-9-15(34)11-25-20(16)30-5-7-31(8-6-30)23-28-21-19(26-13-32(21)12-18(35)36)22(29-23)33-17-4-2-1-3-14(17)10-27-33/h1-4,9-11,13,34H,5-8,12H2,(H,35,36).
What are the key properties of 2-[2-[4-(3-fluoro-5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid?
2-[2-[4-(3-fluoro-5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid has a molecular weight of 489.47 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-fluoro-5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid is sourced from PubChem (CID 155103676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).