3-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole

C22H26N6O — CID 90398232

IUPAC3-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole
SMILESCC1(Oc2ccc3[nH]nc(-c4cc(N5CCN6CCC5CC6)ncn4)c3c2)CC1
InChIInChI=1S/C22H26N6O/c1-22(6-7-22)29-16-2-3-18-17(12-16)21(26-25-18)19-13-20(24-14-23-19)28-11-10-27-8-4-15(28)5-9-27/h2-3,12-15H,4-11H2,1H3,(H,25,26)
InChIKeyPZQXIRIJSGWAKZ-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.24
Rot. Bonds4

About 3-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole

3-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole (PubChem CID 90398232) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is 3-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole.

Molecular Properties

Compound Name3-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole
PubChem CID90398232
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Name3-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole
SMILESCC1(Oc2ccc3[nH]nc(-c4cc(N5CCN6CCC5CC6)ncn4)c3c2)CC1
InChIInChI=1S/C22H26N6O/c1-22(6-7-22)29-16-2-3-18-17(12-16)21(26-25-18)19-13-20(24-14-23-19)28-11-10-27-8-4-15(28)5-9-27/h2-3,12-15H,4-11H2,1H3,(H,25,26)
InChIKeyPZQXIRIJSGWAKZ-UHFFFAOYSA-N
XLogP3.24
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole?
The IUPAC name of 3-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole (CID 90398232) is 3-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole.
What is the SMILES notation for 3-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole?
The canonical SMILES for 3-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole is CC1(Oc2ccc3[nH]nc(-c4cc(N5CCN6CCC5CC6)ncn4)c3c2)CC1.
What is the InChIKey of 3-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole?
The InChIKey is PZQXIRIJSGWAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O/c1-22(6-7-22)29-16-2-3-18-17(12-16)21(26-25-18)19-13-20(24-14-23-19)28-11-10-27-8-4-15(28)5-9-27/h2-3,12-15H,4-11H2,1H3,(H,25,26).
What are the key properties of 3-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole?
3-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole has a molecular weight of 390.49 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole is sourced from PubChem (CID 90398232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).