2-(3,5-dimethylphenoxy)-1-[3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one

C22H27N5O2 — CID 110234151

IUPAC2-(3,5-dimethylphenoxy)-1-[3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one
SMILESCc1cc(C)cc(OC(C)C(=O)N2CCCC(c3nn(C)c4nccnc34)C2)c1
InChIInChI=1S/C22H27N5O2/c1-14-10-15(2)12-18(11-14)29-16(3)22(28)27-9-5-6-17(13-27)19-20-21(26(4)25-19)24-8-7-23-20/h7-8,10-12,16-17H,5-6,9,13H2,1-4H3
InChIKeyPYKMMEFCWRLDKL-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.15
Rot. Bonds4

About 2-(3,5-dimethylphenoxy)-1-[3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one

2-(3,5-dimethylphenoxy)-1-[3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one (PubChem CID 110234151) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)-1-[3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(3,5-dimethylphenoxy)-1-[3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one
PubChem CID110234151
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name2-(3,5-dimethylphenoxy)-1-[3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one
SMILESCc1cc(C)cc(OC(C)C(=O)N2CCCC(c3nn(C)c4nccnc34)C2)c1
InChIInChI=1S/C22H27N5O2/c1-14-10-15(2)12-18(11-14)29-16(3)22(28)27-9-5-6-17(13-27)19-20-21(26(4)25-19)24-8-7-23-20/h7-8,10-12,16-17H,5-6,9,13H2,1-4H3
InChIKeyPYKMMEFCWRLDKL-UHFFFAOYSA-N
XLogP3.15
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-1-[(3S)-3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one
CID 92552953
2-(2,4-difluorophenoxy)-1-[3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one
CID 110234161
2-cyclohexyl-1-[3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 110243927
3-cyclopentyl-1-[(3R)-3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one
CID 92566333
(2R)-1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(3-fluorophenoxy)propan-1-one
CID 92550953
(2-methoxyphenyl)-[(3R)-3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone
CID 51587835
(2,3-dimethoxyphenyl)-[3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone
CID 110236539
3-[1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]piperidin-3-yl]-1-methylpyrazolo[3,4-b]pyrazine
CID 110234058
1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
CID 95851356
2-methyl-5-[1-(2-phenoxypropanoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541211
2-cyclohexyl-1-[4-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 46974021
4-[1-[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 71926860

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenoxy)-1-[3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2-(3,5-dimethylphenoxy)-1-[3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one (CID 110234151) is 2-(3,5-dimethylphenoxy)-1-[3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(3,5-dimethylphenoxy)-1-[3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-(3,5-dimethylphenoxy)-1-[3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one is Cc1cc(C)cc(OC(C)C(=O)N2CCCC(c3nn(C)c4nccnc34)C2)c1.
What is the InChIKey of 2-(3,5-dimethylphenoxy)-1-[3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one?
The InChIKey is PYKMMEFCWRLDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-14-10-15(2)12-18(11-14)29-16(3)22(28)27-9-5-6-17(13-27)19-20-21(26(4)25-19)24-8-7-23-20/h7-8,10-12,16-17H,5-6,9,13H2,1-4H3.
What are the key properties of 2-(3,5-dimethylphenoxy)-1-[3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one?
2-(3,5-dimethylphenoxy)-1-[3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one has a molecular weight of 393.49 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenoxy)-1-[3-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 110234151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).