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

C22H28N6O — CID 165137321

IUPAC5-(1-methylcyclopropyl)oxy-3-[6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole
SMILESCN1CCN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)CC1(C)C
InChIInChI=1S/C22H28N6O/c1-21(2)13-28(10-9-27(21)4)19-12-18(23-14-24-19)20-16-11-15(29-22(3)7-8-22)5-6-17(16)25-26-20/h5-6,11-12,14H,7-10,13H2,1-4H3,(H,25,26)
InChIKeyLQLNDXDHJXTABW-UHFFFAOYSA-N
MW392.51 g/mol
LogP3.48
Rot. Bonds4

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

5-(1-methylcyclopropyl)oxy-3-[6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole (PubChem CID 165137321) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is 5-(1-methylcyclopropyl)oxy-3-[6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole.

Molecular Properties

Compound Name5-(1-methylcyclopropyl)oxy-3-[6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole
PubChem CID165137321
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name5-(1-methylcyclopropyl)oxy-3-[6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole
SMILESCN1CCN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)CC1(C)C
InChIInChI=1S/C22H28N6O/c1-21(2)13-28(10-9-27(21)4)19-12-18(23-14-24-19)20-16-11-15(29-22(3)7-8-22)5-6-17(16)25-26-20/h5-6,11-12,14H,7-10,13H2,1-4H3,(H,25,26)
InChIKeyLQLNDXDHJXTABW-UHFFFAOYSA-N
XLogP3.48
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(1-methylcyclopropyl)oxy-3-[6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylcyclopropyl)oxy-3-[6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole?
The IUPAC name of 5-(1-methylcyclopropyl)oxy-3-[6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole (CID 165137321) is 5-(1-methylcyclopropyl)oxy-3-[6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole.
What is the SMILES notation for 5-(1-methylcyclopropyl)oxy-3-[6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole?
The canonical SMILES for 5-(1-methylcyclopropyl)oxy-3-[6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole is CN1CCN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)CC1(C)C.
What is the InChIKey of 5-(1-methylcyclopropyl)oxy-3-[6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole?
The InChIKey is LQLNDXDHJXTABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c1-21(2)13-28(10-9-27(21)4)19-12-18(23-14-24-19)20-16-11-15(29-22(3)7-8-22)5-6-17(16)25-26-20/h5-6,11-12,14H,7-10,13H2,1-4H3,(H,25,26).
What are the key properties of 5-(1-methylcyclopropyl)oxy-3-[6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole?
5-(1-methylcyclopropyl)oxy-3-[6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole has a molecular weight of 392.51 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylcyclopropyl)oxy-3-[6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole is sourced from PubChem (CID 165137321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).