3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazole

C22H28N6O — CID 90400339

IUPAC3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazole
SMILESCC1(Oc2ccc3c(c2)C(c2cc(N4CCN(C5CC5)CC4)ncn2)NN3)CC1
InChIInChI=1S/C22H28N6O/c1-22(6-7-22)29-16-4-5-18-17(12-16)21(26-25-18)19-13-20(24-14-23-19)28-10-8-27(9-11-28)15-2-3-15/h4-5,12-15,21,25-26H,2-3,6-11H2,1H3
InChIKeyVGRYEAJGAIPJCK-UHFFFAOYSA-N
MW392.51 g/mol
LogP2.71
Rot. Bonds5

About 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazole

3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazole (PubChem CID 90400339) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazole.

Molecular Properties

Compound Name3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazole
PubChem CID90400339
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazole
SMILESCC1(Oc2ccc3c(c2)C(c2cc(N4CCN(C5CC5)CC4)ncn2)NN3)CC1
InChIInChI=1S/C22H28N6O/c1-22(6-7-22)29-16-4-5-18-17(12-16)21(26-25-18)19-13-20(24-14-23-19)28-10-8-27(9-11-28)15-2-3-15/h4-5,12-15,21,25-26H,2-3,6-11H2,1H3
InChIKeyVGRYEAJGAIPJCK-UHFFFAOYSA-N
XLogP2.71
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazole?
The IUPAC name of 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazole (CID 90400339) is 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazole.
What is the SMILES notation for 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazole?
The canonical SMILES for 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazole is CC1(Oc2ccc3c(c2)C(c2cc(N4CCN(C5CC5)CC4)ncn2)NN3)CC1.
What is the InChIKey of 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazole?
The InChIKey is VGRYEAJGAIPJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c1-22(6-7-22)29-16-4-5-18-17(12-16)21(26-25-18)19-13-20(24-14-23-19)28-10-8-27(9-11-28)15-2-3-15/h4-5,12-15,21,25-26H,2-3,6-11H2,1H3.
What are the key properties of 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazole?
3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazole has a molecular weight of 392.51 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazole is sourced from PubChem (CID 90400339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).