[(2S)-2-(3-amino-2H-pyrazolo[3,4-b]pyridin-6-yl)piperidin-1-yl]-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methanone

C22H22N6O3 — CID 124954853

IUPAC[(2S)-2-(3-amino-2H-pyrazolo[3,4-b]pyridin-6-yl)piperidin-1-yl]-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCCC[C@H]3c3ccc4c(N)[nH]nc4n3)no2)c1
InChIInChI=1S/C22H22N6O3/c1-30-14-6-4-5-13(11-14)19-12-17(27-31-19)22(29)28-10-3-2-7-18(28)16-9-8-15-20(23)25-26-21(15)24-16/h4-6,8-9,11-12,18H,2-3,7,10H2,1H3,(H3,23,24,25,26)/t18-/m0/s1
InChIKeyFFOBUCNKYWBZSL-SFHVURJKSA-N
MW418.46 g/mol
LogP3.57
Rot. Bonds4

About [(2S)-2-(3-amino-2H-pyrazolo[3,4-b]pyridin-6-yl)piperidin-1-yl]-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methanone

[(2S)-2-(3-amino-2H-pyrazolo[3,4-b]pyridin-6-yl)piperidin-1-yl]-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methanone (PubChem CID 124954853) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is [(2S)-2-(3-amino-2H-pyrazolo[3,4-b]pyridin-6-yl)piperidin-1-yl]-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(3-amino-2H-pyrazolo[3,4-b]pyridin-6-yl)piperidin-1-yl]-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methanone
PubChem CID124954853
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name[(2S)-2-(3-amino-2H-pyrazolo[3,4-b]pyridin-6-yl)piperidin-1-yl]-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCCC[C@H]3c3ccc4c(N)[nH]nc4n3)no2)c1
InChIInChI=1S/C22H22N6O3/c1-30-14-6-4-5-13(11-14)19-12-17(27-31-19)22(29)28-10-3-2-7-18(28)16-9-8-15-20(23)25-26-21(15)24-16/h4-6,8-9,11-12,18H,2-3,7,10H2,1H3,(H3,23,24,25,26)/t18-/m0/s1
InChIKeyFFOBUCNKYWBZSL-SFHVURJKSA-N
XLogP3.57
TPSA123.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 146230052
[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-pyrrolidin-1-ylmethanone
CID 22427421
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 42921796
[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]-[(2S)-2-(3-methylphenyl)pyrrolidin-1-yl]methanone
CID 51856197
[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methanone
CID 51855646
[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 51855884
tert-butyl 4-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]piperazine-1-carboxylate
CID 110312683
[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone
CID 92893460
[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 92736273
[2-(4-fluorophenyl)piperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 70770427
[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 51660353
[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 92731587

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3-amino-2H-pyrazolo[3,4-b]pyridin-6-yl)piperidin-1-yl]-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methanone?
The IUPAC name of [(2S)-2-(3-amino-2H-pyrazolo[3,4-b]pyridin-6-yl)piperidin-1-yl]-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methanone (CID 124954853) is [(2S)-2-(3-amino-2H-pyrazolo[3,4-b]pyridin-6-yl)piperidin-1-yl]-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for [(2S)-2-(3-amino-2H-pyrazolo[3,4-b]pyridin-6-yl)piperidin-1-yl]-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methanone?
The canonical SMILES for [(2S)-2-(3-amino-2H-pyrazolo[3,4-b]pyridin-6-yl)piperidin-1-yl]-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methanone is COc1cccc(-c2cc(C(=O)N3CCCC[C@H]3c3ccc4c(N)[nH]nc4n3)no2)c1.
What is the InChIKey of [(2S)-2-(3-amino-2H-pyrazolo[3,4-b]pyridin-6-yl)piperidin-1-yl]-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methanone?
The InChIKey is FFOBUCNKYWBZSL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-30-14-6-4-5-13(11-14)19-12-17(27-31-19)22(29)28-10-3-2-7-18(28)16-9-8-15-20(23)25-26-21(15)24-16/h4-6,8-9,11-12,18H,2-3,7,10H2,1H3,(H3,23,24,25,26)/t18-/m0/s1.
What are the key properties of [(2S)-2-(3-amino-2H-pyrazolo[3,4-b]pyridin-6-yl)piperidin-1-yl]-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methanone?
[(2S)-2-(3-amino-2H-pyrazolo[3,4-b]pyridin-6-yl)piperidin-1-yl]-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methanone has a molecular weight of 418.46 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(3-amino-2H-pyrazolo[3,4-b]pyridin-6-yl)piperidin-1-yl]-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 124954853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).