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

C20H24N6O3S — CID 78323983

IUPAC5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole
SMILESCC1(Oc2ccc3[nH]nc(-c4cc(N5CCN(S(C)(=O)=O)CC5)ncn4)c3c2)CC1
InChIInChI=1S/C20H24N6O3S/c1-20(5-6-20)29-14-3-4-16-15(11-14)19(24-23-16)17-12-18(22-13-21-17)25-7-9-26(10-8-25)30(2,27)28/h3-4,11-13H,5-10H2,1-2H3,(H,23,24)
InChIKeyCKMMXWDBUZJMGG-UHFFFAOYSA-N
MW428.52 g/mol
LogP2.03
Rot. Bonds5

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

5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole (PubChem CID 78323983) has the molecular formula C20H24N6O3S and a molecular weight of 428.52 g/mol. Its IUPAC name is 5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole.

Molecular Properties

Compound Name5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole
PubChem CID78323983
Molecular FormulaC20H24N6O3S
Molecular Weight428.52 g/mol
Exact Mass428.16
IUPAC Name5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole
SMILESCC1(Oc2ccc3[nH]nc(-c4cc(N5CCN(S(C)(=O)=O)CC5)ncn4)c3c2)CC1
InChIInChI=1S/C20H24N6O3S/c1-20(5-6-20)29-14-3-4-16-15(11-14)19(24-23-16)17-12-18(22-13-21-17)25-7-9-26(10-8-25)30(2,27)28/h3-4,11-13H,5-10H2,1-2H3,(H,23,24)
InChIKeyCKMMXWDBUZJMGG-UHFFFAOYSA-N
XLogP2.03
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole?
The IUPAC name of 5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole (CID 78323983) is 5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole.
What is the SMILES notation for 5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole?
The canonical SMILES for 5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole is CC1(Oc2ccc3[nH]nc(-c4cc(N5CCN(S(C)(=O)=O)CC5)ncn4)c3c2)CC1.
What is the InChIKey of 5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole?
The InChIKey is CKMMXWDBUZJMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3S/c1-20(5-6-20)29-14-3-4-16-15(11-14)19(24-23-16)17-12-18(22-13-21-17)25-7-9-26(10-8-25)30(2,27)28/h3-4,11-13H,5-10H2,1-2H3,(H,23,24).
What are the key properties of 5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole?
5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole has a molecular weight of 428.52 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole is sourced from PubChem (CID 78323983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).