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

C26H27N9O3 — CID 155102939

IUPAC5-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentanoic acid
SMILESO=C(O)CCCCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cn4)CC3)nc21
InChIInChI=1S/C26H27N9O3/c36-19-8-9-21(27-16-19)32-11-13-33(14-12-32)26-30-24-23(28-17-34(24)10-4-3-7-22(37)38)25(31-26)35-20-6-2-1-5-18(20)15-29-35/h1-2,5-6,8-9,15-17,36H,3-4,7,10-14H2,(H,37,38)
InChIKeyIKLABSAUXHQFIQ-UHFFFAOYSA-N
MW513.56 g/mol
LogP2.85
Rot. Bonds8

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

5-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentanoic acid (PubChem CID 155102939) has the molecular formula C26H27N9O3 and a molecular weight of 513.56 g/mol. Its IUPAC name is 5-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentanoic acid.

Molecular Properties

Compound Name5-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentanoic acid
PubChem CID155102939
Molecular FormulaC26H27N9O3
Molecular Weight513.56 g/mol
Exact Mass513.22
IUPAC Name5-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentanoic acid
SMILESO=C(O)CCCCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cn4)CC3)nc21
InChIInChI=1S/C26H27N9O3/c36-19-8-9-21(27-16-19)32-11-13-33(14-12-32)26-30-24-23(28-17-34(24)10-4-3-7-22(37)38)25(31-26)35-20-6-2-1-5-18(20)15-29-35/h1-2,5-6,8-9,15-17,36H,3-4,7,10-14H2,(H,37,38)
InChIKeyIKLABSAUXHQFIQ-UHFFFAOYSA-N
XLogP2.85
TPSA138.32 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentanoic acid?
The IUPAC name of 5-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentanoic acid (CID 155102939) is 5-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentanoic acid.
What is the SMILES notation for 5-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentanoic acid?
The canonical SMILES for 5-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentanoic acid is O=C(O)CCCCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cn4)CC3)nc21.
What is the InChIKey of 5-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentanoic acid?
The InChIKey is IKLABSAUXHQFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N9O3/c36-19-8-9-21(27-16-19)32-11-13-33(14-12-32)26-30-24-23(28-17-34(24)10-4-3-7-22(37)38)25(31-26)35-20-6-2-1-5-18(20)15-29-35/h1-2,5-6,8-9,15-17,36H,3-4,7,10-14H2,(H,37,38).
What are the key properties of 5-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentanoic acid?
5-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentanoic acid has a molecular weight of 513.56 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentanoic acid is sourced from PubChem (CID 155102939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).