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

C21H25N5O2 — CID 110234014

IUPAC2-(3,4-dimethylphenoxy)-1-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one
SMILESCc1ccc(OC(C)C(=O)N2CCC(c3[nH]nc4nccnc34)CC2)cc1C
InChIInChI=1S/C21H25N5O2/c1-13-4-5-17(12-14(13)2)28-15(3)21(27)26-10-6-16(7-11-26)18-19-20(25-24-18)23-9-8-22-19/h4-5,8-9,12,15-16H,6-7,10-11H2,1-3H3,(H,23,24,25)
InChIKeyAHTKULKYSVYDRI-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.14
Rot. Bonds4

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

2-(3,4-dimethylphenoxy)-1-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one (PubChem CID 110234014) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-1-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-1-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one
PubChem CID110234014
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name2-(3,4-dimethylphenoxy)-1-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one
SMILESCc1ccc(OC(C)C(=O)N2CCC(c3[nH]nc4nccnc34)CC2)cc1C
InChIInChI=1S/C21H25N5O2/c1-13-4-5-17(12-14(13)2)28-15(3)21(27)26-10-6-16(7-11-26)18-19-20(25-24-18)23-9-8-22-19/h4-5,8-9,12,15-16H,6-7,10-11H2,1-3H3,(H,23,24,25)
InChIKeyAHTKULKYSVYDRI-UHFFFAOYSA-N
XLogP3.14
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(2R)-2-(3,4-dimethylphenoxy)propanoyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one
CID 136860947
2-(3,4-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 24695297
(2R)-2-(3,4-dimethylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one
CID 9173122
1-(4-hydroxypiperidin-1-yl)-2-(3-methyl-4-propan-2-ylphenoxy)propan-1-one
CID 110895183
7-[2-(3,4-dimethylphenoxy)propanoyl]-2-pyrazin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136881268
2-[1-[2-(4-methylphenoxy)propanoyl]piperidin-4-yl]-4-pyridin-2-yl-1H-pyrimidin-6-one
CID 136881126
2-(4-methoxyphenyl)sulfonyl-1-[(3S)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 51596396
2-(4-chloro-3-methylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 111434137
(3-methoxyphenyl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone
CID 110234060
2-(3-chlorophenoxy)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
CID 163340299
N-[1-[2-(4-hydroxyphenoxy)propanoyl]piperidin-4-yl]-3,4-dimethylbenzamide
CID 108557567
(2R)-2-(4-ethoxyphenoxy)-1-[4-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]propan-1-one
CID 92593870

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-1-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2-(3,4-dimethylphenoxy)-1-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one (CID 110234014) is 2-(3,4-dimethylphenoxy)-1-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-1-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-1-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one is Cc1ccc(OC(C)C(=O)N2CCC(c3[nH]nc4nccnc34)CC2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-1-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one?
The InChIKey is AHTKULKYSVYDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-13-4-5-17(12-14(13)2)28-15(3)21(27)26-10-6-16(7-11-26)18-19-20(25-24-18)23-9-8-22-19/h4-5,8-9,12,15-16H,6-7,10-11H2,1-3H3,(H,23,24,25).
What are the key properties of 2-(3,4-dimethylphenoxy)-1-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one?
2-(3,4-dimethylphenoxy)-1-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one has a molecular weight of 379.46 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)-1-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 110234014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).