2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

C21H18N8O3 — CID 172807484

IUPAC2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCc2nc(Nc3ncc(-c4ncno4)c(N[C@H](CO)c4ccccc4)n3)ccc21
InChIInChI=1S/C21H18N8O3/c30-10-16(12-4-2-1-3-5-12)27-18-14(20-24-11-25-32-20)8-23-21(29-18)28-17-7-6-13-15(26-17)9-22-19(13)31/h1-8,11,16,30H,9-10H2,(H,22,31)(H2,23,26,27,28,29)/t16-/m1/s1
InChIKeyRSDTWHNCISVECF-MRXNPFEDSA-N
MW430.43 g/mol
LogP2.05
Rot. Bonds7

About 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 172807484) has the molecular formula C21H18N8O3 and a molecular weight of 430.43 g/mol. Its IUPAC name is 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
PubChem CID172807484
Molecular FormulaC21H18N8O3
Molecular Weight430.43 g/mol
Exact Mass430.15
IUPAC Name2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCc2nc(Nc3ncc(-c4ncno4)c(N[C@H](CO)c4ccccc4)n3)ccc21
InChIInChI=1S/C21H18N8O3/c30-10-16(12-4-2-1-3-5-12)27-18-14(20-24-11-25-32-20)8-23-21(29-18)28-17-7-6-13-15(26-17)9-22-19(13)31/h1-8,11,16,30H,9-10H2,(H,22,31)(H2,23,26,27,28,29)/t16-/m1/s1
InChIKeyRSDTWHNCISVECF-MRXNPFEDSA-N
XLogP2.05
TPSA150.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one with MolForge

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Related Compounds

4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-[(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)amino]pyrimidine-5-carboxylic acid
CID 172821184
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
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-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-7,7-dimethyl-8H-pyrano[4,3-b]pyridin-5-one
CID 172749148
2-ethyl-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethylisoindol-1-one
CID 172793691
2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 172814166
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
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-prop-2-enyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 175817223
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
6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one
CID 167517496
7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2,4-dihydroisoquinolin-1-one
CID 167517103
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 172807484) is 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is O=C1NCc2nc(Nc3ncc(-c4ncno4)c(N[C@H](CO)c4ccccc4)n3)ccc21.
What is the InChIKey of 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is RSDTWHNCISVECF-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H18N8O3/c30-10-16(12-4-2-1-3-5-12)27-18-14(20-24-11-25-32-20)8-23-21(29-18)28-17-7-6-13-15(26-17)9-22-19(13)31/h1-8,11,16,30H,9-10H2,(H,22,31)(H2,23,26,27,28,29)/t16-/m1/s1.
What are the key properties of 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 430.43 g/mol, XLogP of 2.05, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 172807484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).