5-propan-2-yloxy-3-[6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole

C22H24N8O — CID 90398623

IUPAC5-propan-2-yloxy-3-[6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole
SMILESCC(C)Oc1ccc2[nH]nc(-c3cc(N4CCN(c5ncccn5)CC4)ncn3)c2c1
InChIInChI=1S/C22H24N8O/c1-15(2)31-16-4-5-18-17(12-16)21(28-27-18)19-13-20(26-14-25-19)29-8-10-30(11-9-29)22-23-6-3-7-24-22/h3-7,12-15H,8-11H2,1-2H3,(H,27,28)
InChIKeyOKQLPDKIGFLLCU-UHFFFAOYSA-N
MW416.49 g/mol
LogP2.92
Rot. Bonds5

About 5-propan-2-yloxy-3-[6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole

5-propan-2-yloxy-3-[6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole (PubChem CID 90398623) has the molecular formula C22H24N8O and a molecular weight of 416.49 g/mol. Its IUPAC name is 5-propan-2-yloxy-3-[6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole.

Molecular Properties

Compound Name5-propan-2-yloxy-3-[6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole
PubChem CID90398623
Molecular FormulaC22H24N8O
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name5-propan-2-yloxy-3-[6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole
SMILESCC(C)Oc1ccc2[nH]nc(-c3cc(N4CCN(c5ncccn5)CC4)ncn3)c2c1
InChIInChI=1S/C22H24N8O/c1-15(2)31-16-4-5-18-17(12-16)21(28-27-18)19-13-20(26-14-25-19)29-8-10-30(11-9-29)22-23-6-3-7-24-22/h3-7,12-15H,8-11H2,1-2H3,(H,27,28)
InChIKeyOKQLPDKIGFLLCU-UHFFFAOYSA-N
XLogP2.92
TPSA95.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yloxy-3-[6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole?
The IUPAC name of 5-propan-2-yloxy-3-[6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole (CID 90398623) is 5-propan-2-yloxy-3-[6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole.
What is the SMILES notation for 5-propan-2-yloxy-3-[6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole?
The canonical SMILES for 5-propan-2-yloxy-3-[6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole is CC(C)Oc1ccc2[nH]nc(-c3cc(N4CCN(c5ncccn5)CC4)ncn3)c2c1.
What is the InChIKey of 5-propan-2-yloxy-3-[6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole?
The InChIKey is OKQLPDKIGFLLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O/c1-15(2)31-16-4-5-18-17(12-16)21(28-27-18)19-13-20(26-14-25-19)29-8-10-30(11-9-29)22-23-6-3-7-24-22/h3-7,12-15H,8-11H2,1-2H3,(H,27,28).
What are the key properties of 5-propan-2-yloxy-3-[6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole?
5-propan-2-yloxy-3-[6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole has a molecular weight of 416.49 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yloxy-3-[6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole is sourced from PubChem (CID 90398623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).