3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-(2-methylprop-1-enyl)-1H-indazole

C20H24N6 — CID 90398553

IUPAC3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-(2-methylprop-1-enyl)-1H-indazole
SMILESCC(C)=Cc1ccc2[nH]nc(-c3cc(N4CCN(C)CC4)ncn3)c2c1
InChIInChI=1S/C20H24N6/c1-14(2)10-15-4-5-17-16(11-15)20(24-23-17)18-12-19(22-13-21-18)26-8-6-25(3)7-9-26/h4-5,10-13H,6-9H2,1-3H3,(H,23,24)
InChIKeyAPUVCOCNRPZUOL-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.19
Rot. Bonds3

About 3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-(2-methylprop-1-enyl)-1H-indazole

3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-(2-methylprop-1-enyl)-1H-indazole (PubChem CID 90398553) has the molecular formula C20H24N6 and a molecular weight of 348.45 g/mol. Its IUPAC name is 3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-(2-methylprop-1-enyl)-1H-indazole.

Molecular Properties

Compound Name3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-(2-methylprop-1-enyl)-1H-indazole
PubChem CID90398553
Molecular FormulaC20H24N6
Molecular Weight348.45 g/mol
Exact Mass348.21
IUPAC Name3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-(2-methylprop-1-enyl)-1H-indazole
SMILESCC(C)=Cc1ccc2[nH]nc(-c3cc(N4CCN(C)CC4)ncn3)c2c1
InChIInChI=1S/C20H24N6/c1-14(2)10-15-4-5-17-16(11-15)20(24-23-17)18-12-19(22-13-21-18)26-8-6-25(3)7-9-26/h4-5,10-13H,6-9H2,1-3H3,(H,23,24)
InChIKeyAPUVCOCNRPZUOL-UHFFFAOYSA-N
XLogP3.19
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-(2-methylprop-1-enyl)-1H-indazole?
The IUPAC name of 3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-(2-methylprop-1-enyl)-1H-indazole (CID 90398553) is 3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-(2-methylprop-1-enyl)-1H-indazole.
What is the SMILES notation for 3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-(2-methylprop-1-enyl)-1H-indazole?
The canonical SMILES for 3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-(2-methylprop-1-enyl)-1H-indazole is CC(C)=Cc1ccc2[nH]nc(-c3cc(N4CCN(C)CC4)ncn3)c2c1.
What is the InChIKey of 3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-(2-methylprop-1-enyl)-1H-indazole?
The InChIKey is APUVCOCNRPZUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6/c1-14(2)10-15-4-5-17-16(11-15)20(24-23-17)18-12-19(22-13-21-18)26-8-6-25(3)7-9-26/h4-5,10-13H,6-9H2,1-3H3,(H,23,24).
What are the key properties of 3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-(2-methylprop-1-enyl)-1H-indazole?
3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-(2-methylprop-1-enyl)-1H-indazole has a molecular weight of 348.45 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-(2-methylprop-1-enyl)-1H-indazole is sourced from PubChem (CID 90398553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).