2-[6-(3a,7a-dihydroindazol-1-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)purin-9-yl]acetic acid

C23H23N9O2 — CID 155103866

IUPAC2-[6-(3a,7a-dihydroindazol-1-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)purin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(N3N=CC4C=CC=CC43)nc(N3CCN(c4ccncc4)CC3)nc21
InChIInChI=1S/C23H23N9O2/c33-19(34)14-31-15-25-20-21(31)27-23(28-22(20)32-18-4-2-1-3-16(18)13-26-32)30-11-9-29(10-12-30)17-5-7-24-8-6-17/h1-8,13,15-16,18H,9-12,14H2,(H,33,34)
InChIKeyUSGBZXQMVODHFI-UHFFFAOYSA-N
MW457.50 g/mol
LogP1.55
Rot. Bonds5

About 2-[6-(3a,7a-dihydroindazol-1-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)purin-9-yl]acetic acid

2-[6-(3a,7a-dihydroindazol-1-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)purin-9-yl]acetic acid (PubChem CID 155103866) has the molecular formula C23H23N9O2 and a molecular weight of 457.50 g/mol. Its IUPAC name is 2-[6-(3a,7a-dihydroindazol-1-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(3a,7a-dihydroindazol-1-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)purin-9-yl]acetic acid
PubChem CID155103866
Molecular FormulaC23H23N9O2
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Name2-[6-(3a,7a-dihydroindazol-1-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)purin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(N3N=CC4C=CC=CC43)nc(N3CCN(c4ccncc4)CC3)nc21
InChIInChI=1S/C23H23N9O2/c33-19(34)14-31-15-25-20-21(31)27-23(28-22(20)32-18-4-2-1-3-16(18)13-26-32)30-11-9-29(10-12-30)17-5-7-24-8-6-17/h1-8,13,15-16,18H,9-12,14H2,(H,33,34)
InChIKeyUSGBZXQMVODHFI-UHFFFAOYSA-N
XLogP1.55
TPSA115.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3a,7a-dihydroindazol-1-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)purin-9-yl]acetic acid?
The IUPAC name of 2-[6-(3a,7a-dihydroindazol-1-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)purin-9-yl]acetic acid (CID 155103866) is 2-[6-(3a,7a-dihydroindazol-1-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)purin-9-yl]acetic acid.
What is the SMILES notation for 2-[6-(3a,7a-dihydroindazol-1-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)purin-9-yl]acetic acid?
The canonical SMILES for 2-[6-(3a,7a-dihydroindazol-1-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)purin-9-yl]acetic acid is O=C(O)Cn1cnc2c(N3N=CC4C=CC=CC43)nc(N3CCN(c4ccncc4)CC3)nc21.
What is the InChIKey of 2-[6-(3a,7a-dihydroindazol-1-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)purin-9-yl]acetic acid?
The InChIKey is USGBZXQMVODHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N9O2/c33-19(34)14-31-15-25-20-21(31)27-23(28-22(20)32-18-4-2-1-3-16(18)13-26-32)30-11-9-29(10-12-30)17-5-7-24-8-6-17/h1-8,13,15-16,18H,9-12,14H2,(H,33,34).
What are the key properties of 2-[6-(3a,7a-dihydroindazol-1-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)purin-9-yl]acetic acid?
2-[6-(3a,7a-dihydroindazol-1-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)purin-9-yl]acetic acid has a molecular weight of 457.50 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3a,7a-dihydroindazol-1-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)purin-9-yl]acetic acid is sourced from PubChem (CID 155103866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).