2-(2,6-dimethylphenoxy)-1-[(3S)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone

C24H31N5O2 — CID 92630632

IUPAC2-(2,6-dimethylphenoxy)-1-[(3S)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone
SMILESCc1cccc(C)c1OCC(=O)N1CCC[C@H](c2ccc3c(NC(C)C)n[nH]c3n2)C1
InChIInChI=1S/C24H31N5O2/c1-15(2)25-23-19-10-11-20(26-24(19)28-27-23)18-9-6-12-29(13-18)21(30)14-31-22-16(3)7-5-8-17(22)4/h5,7-8,10-11,15,18H,6,9,12-14H2,1-4H3,(H2,25,26,27,28)/t18-/m0/s1
InChIKeyPMRUGCRMJYYCER-SFHVURJKSA-N
MW421.55 g/mol
LogP4.18
Rot. Bonds6

About 2-(2,6-dimethylphenoxy)-1-[(3S)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone

2-(2,6-dimethylphenoxy)-1-[(3S)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone (PubChem CID 92630632) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 2-(2,6-dimethylphenoxy)-1-[(3S)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,6-dimethylphenoxy)-1-[(3S)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone
PubChem CID92630632
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name2-(2,6-dimethylphenoxy)-1-[(3S)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone
SMILESCc1cccc(C)c1OCC(=O)N1CCC[C@H](c2ccc3c(NC(C)C)n[nH]c3n2)C1
InChIInChI=1S/C24H31N5O2/c1-15(2)25-23-19-10-11-20(26-24(19)28-27-23)18-9-6-12-29(13-18)21(30)14-31-22-16(3)7-5-8-17(22)4/h5,7-8,10-11,15,18H,6,9,12-14H2,1-4H3,(H2,25,26,27,28)/t18-/m0/s1
InChIKeyPMRUGCRMJYYCER-SFHVURJKSA-N
XLogP4.18
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(2,6-dimethylphenoxy)-1-[(3S)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

2-(1H-indol-3-yl)-1-[(3S)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone
CID 92630778
4-(4-fluorophenyl)-1-[(3R)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]butan-1-one
CID 95834416
2-(2,6-dimethylphenoxy)-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone
CID 27876650
1-[2-(2,6-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 43092125
2-cyclopentyl-1-[3-[3-[(2-methoxyphenyl)methylamino]-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone
CID 110264567
1-[3-[3-[(4-fluorophenyl)methylamino]-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-2-methoxyethanone
CID 127251246
2-(methylamino)-1-[3-(6-methyl-2-pyridinyl)piperidin-1-yl]ethanone
CID 73439357
1-[(3S)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-(2,6-dimethylphenoxy)ethanone
CID 125001091
1-[(3S)-3-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-2-methoxyethanone
CID 95809586
3-methoxy-1-[3-[3-(pyridin-2-ylmethylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]propan-1-one
CID 127251253
1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone
CID 132972299
N-(2-aminoethyl)-1-[2-(2,6-dimethylphenoxy)acetyl]piperidine-3-carboxamide;hydrochloride
CID 119482262

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenoxy)-1-[(3S)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(2,6-dimethylphenoxy)-1-[(3S)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone (CID 92630632) is 2-(2,6-dimethylphenoxy)-1-[(3S)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,6-dimethylphenoxy)-1-[(3S)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2,6-dimethylphenoxy)-1-[(3S)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone is Cc1cccc(C)c1OCC(=O)N1CCC[C@H](c2ccc3c(NC(C)C)n[nH]c3n2)C1.
What is the InChIKey of 2-(2,6-dimethylphenoxy)-1-[(3S)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone?
The InChIKey is PMRUGCRMJYYCER-SFHVURJKSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-15(2)25-23-19-10-11-20(26-24(19)28-27-23)18-9-6-12-29(13-18)21(30)14-31-22-16(3)7-5-8-17(22)4/h5,7-8,10-11,15,18H,6,9,12-14H2,1-4H3,(H2,25,26,27,28)/t18-/m0/s1.
What are the key properties of 2-(2,6-dimethylphenoxy)-1-[(3S)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone?
2-(2,6-dimethylphenoxy)-1-[(3S)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone has a molecular weight of 421.55 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenoxy)-1-[(3S)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 92630632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).