1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone

C28H31N5O4 — CID 122636473

IUPAC1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone
SMILESCOCCOCC(=O)N1CCC[C@@H](c2nn(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc23)C1
InChIInChI=1S/C28H31N5O4/c1-35-16-17-36-19-25(34)32-15-5-6-20(18-32)26-24-13-14-30-28(29)27(24)33(31-26)21-9-11-23(12-10-21)37-22-7-3-2-4-8-22/h2-4,7-14,20H,5-6,15-19H2,1H3,(H2,29,30)/t20-/m1/s1
InChIKeyZITPRXFXSIQLTM-HXUWFJFHSA-N
MW501.59 g/mol
LogP4.16
Rot. Bonds9

About 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone

1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone (PubChem CID 122636473) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone
PubChem CID122636473
Molecular FormulaC28H31N5O4
Molecular Weight501.59 g/mol
Exact Mass501.24
IUPAC Name1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone
SMILESCOCCOCC(=O)N1CCC[C@@H](c2nn(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc23)C1
InChIInChI=1S/C28H31N5O4/c1-35-16-17-36-19-25(34)32-15-5-6-20(18-32)26-24-13-14-30-28(29)27(24)33(31-26)21-9-11-23(12-10-21)37-22-7-3-2-4-8-22/h2-4,7-14,20H,5-6,15-19H2,1H3,(H2,29,30)/t20-/m1/s1
InChIKeyZITPRXFXSIQLTM-HXUWFJFHSA-N
XLogP4.16
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(3-methyloxetan-3-yl)methanone
CID 118193812
3-cyclopentyl-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-7-amine
CID 22037819
3-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-7-amine
CID 22037830
2-[3-[1-[2-(2-methoxyethoxy)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119064391
4-amino-1-[(3R)-1-(3-chloropropanoyl)piperidin-3-yl]-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one
CID 168956416
1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-(2-phenoxyethoxy)ethanone
CID 97004347
2-(2-methoxyethoxy)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]ethanone
CID 108547727
1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone
CID 110254248
4-amino-1-[(3R)-1-[(2S)-2,3-dihydroxypropanoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one
CID 164557915
4-[7-amino-3-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118173602
1-[(3S)-3-[[2-amino-3-(4-phenoxyanilino)-4-pyridinyl]methyl]piperidin-1-yl]-2-methylpropan-1-one
CID 118193816
(3R)-1-[2-(2-methoxyethoxy)acetyl]piperidine-3-carboxylic acid
CID 81118783

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone?
The IUPAC name of 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone (CID 122636473) is 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone.
What is the SMILES notation for 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone?
The canonical SMILES for 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone is COCCOCC(=O)N1CCC[C@@H](c2nn(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc23)C1.
What is the InChIKey of 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone?
The InChIKey is ZITPRXFXSIQLTM-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-35-16-17-36-19-25(34)32-15-5-6-20(18-32)26-24-13-14-30-28(29)27(24)33(31-26)21-9-11-23(12-10-21)37-22-7-3-2-4-8-22/h2-4,7-14,20H,5-6,15-19H2,1H3,(H2,29,30)/t20-/m1/s1.
What are the key properties of 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone?
1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone has a molecular weight of 501.59 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone is sourced from PubChem (CID 122636473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).