6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-3-one

C29H28N10O3 — CID 172846329

IUPAC6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-3-one
SMILESCC(C)n1c2nc(Nc3ncc(-c4nc(-c5cccnc5)no4)c(N[C@H](CO)c4ccccc4)n3)ccc2c(=O)n1C
InChIInChI=1S/C29H28N10O3/c1-17(2)39-26-20(28(41)38(39)3)11-12-23(33-26)34-29-31-15-21(27-35-24(37-42-27)19-10-7-13-30-14-19)25(36-29)32-22(16-40)18-8-5-4-6-9-18/h4-15,17,22,40H,16H2,1-3H3,(H2,31,32,33,34,36)/t22-/m1/s1
InChIKeyXLXGTOFJWJPIBZ-JOCHJYFZSA-N
MW564.61 g/mol
LogP4.11
Rot. Bonds9

About 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-3-one

6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-3-one (PubChem CID 172846329) has the molecular formula C29H28N10O3 and a molecular weight of 564.61 g/mol. Its IUPAC name is 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-3-one
PubChem CID172846329
Molecular FormulaC29H28N10O3
Molecular Weight564.61 g/mol
Exact Mass564.23
IUPAC Name6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-3-one
SMILESCC(C)n1c2nc(Nc3ncc(-c4nc(-c5cccnc5)no4)c(N[C@H](CO)c4ccccc4)n3)ccc2c(=O)n1C
InChIInChI=1S/C29H28N10O3/c1-17(2)39-26-20(28(41)38(39)3)11-12-23(33-26)34-29-31-15-21(27-35-24(37-42-27)19-10-7-13-30-14-19)25(36-29)32-22(16-40)18-8-5-4-6-9-18/h4-15,17,22,40H,16H2,1-3H3,(H2,31,32,33,34,36)/t22-/m1/s1
InChIKeyXLXGTOFJWJPIBZ-JOCHJYFZSA-N
XLogP4.11
TPSA161.70 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.61
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-3-one with MolForge

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Launch Full Analysis

Related Compounds

6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-1-propan-2-yl-2H-indazol-3-one
CID 172837637
2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-7-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 172784068
6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-methyl-2H-pyrazolo[3,4-d]pyrimidin-3-one
CID 172734485
2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 172829146
2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 172684328
5-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
CID 142587264
2-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-propan-2-ylindazol-3-one
CID 172838085
2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one
CID 172773835
6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2-methyl-1-propan-2-ylindazol-3-one
CID 172725805
7-[[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-2-methyl-1,4-dihydroisoquinolin-3-one
CID 167516541
2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one
CID 172841191
2-ethyl-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-3,3-dimethylisoindol-1-one
CID 172750612

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-3-one (CID 172846329) is 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-3-one is CC(C)n1c2nc(Nc3ncc(-c4nc(-c5cccnc5)no4)c(N[C@H](CO)c4ccccc4)n3)ccc2c(=O)n1C.
What is the InChIKey of 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-3-one?
The InChIKey is XLXGTOFJWJPIBZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H28N10O3/c1-17(2)39-26-20(28(41)38(39)3)11-12-23(33-26)34-29-31-15-21(27-35-24(37-42-27)19-10-7-13-30-14-19)25(36-29)32-22(16-40)18-8-5-4-6-9-18/h4-15,17,22,40H,16H2,1-3H3,(H2,31,32,33,34,36)/t22-/m1/s1.
What are the key properties of 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-3-one?
6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-3-one has a molecular weight of 564.61 g/mol, XLogP of 4.11, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 172846329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).