1-(4,6-dimethylpyrimidin-2-yl)-3-(ethylamino)-6-(2-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one

C22H25N5O2 — CID 17172504

IUPAC1-(4,6-dimethylpyrimidin-2-yl)-3-(ethylamino)-6-(2-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one
SMILESCCNc1nn(-c2nc(C)cc(C)n2)c2c1C(=O)CC(c1ccccc1OC)C2
InChIInChI=1S/C22H25N5O2/c1-5-23-21-20-17(27(26-21)22-24-13(2)10-14(3)25-22)11-15(12-18(20)28)16-8-6-7-9-19(16)29-4/h6-10,15H,5,11-12H2,1-4H3,(H,23,26)
InChIKeyWJQWFLBOKKZTSQ-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.63
Rot. Bonds5

About 1-(4,6-dimethylpyrimidin-2-yl)-3-(ethylamino)-6-(2-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one

1-(4,6-dimethylpyrimidin-2-yl)-3-(ethylamino)-6-(2-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one (PubChem CID 17172504) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)-3-(ethylamino)-6-(2-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)-3-(ethylamino)-6-(2-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one
PubChem CID17172504
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)-3-(ethylamino)-6-(2-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one
SMILESCCNc1nn(-c2nc(C)cc(C)n2)c2c1C(=O)CC(c1ccccc1OC)C2
InChIInChI=1S/C22H25N5O2/c1-5-23-21-20-17(27(26-21)22-24-13(2)10-14(3)25-22)11-15(12-18(20)28)16-8-6-7-9-19(16)29-4/h6-10,15H,5,11-12H2,1-4H3,(H,23,26)
InChIKeyWJQWFLBOKKZTSQ-UHFFFAOYSA-N
XLogP3.63
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-3-(ethylamino)-6-(2-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-3-(ethylamino)-6-(2-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one (CID 17172504) is 1-(4,6-dimethylpyrimidin-2-yl)-3-(ethylamino)-6-(2-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)-3-(ethylamino)-6-(2-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)-3-(ethylamino)-6-(2-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one is CCNc1nn(-c2nc(C)cc(C)n2)c2c1C(=O)CC(c1ccccc1OC)C2.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)-3-(ethylamino)-6-(2-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one?
The InChIKey is WJQWFLBOKKZTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-5-23-21-20-17(27(26-21)22-24-13(2)10-14(3)25-22)11-15(12-18(20)28)16-8-6-7-9-19(16)29-4/h6-10,15H,5,11-12H2,1-4H3,(H,23,26).
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)-3-(ethylamino)-6-(2-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one?
1-(4,6-dimethylpyrimidin-2-yl)-3-(ethylamino)-6-(2-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one has a molecular weight of 391.48 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethylpyrimidin-2-yl)-3-(ethylamino)-6-(2-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 17172504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).