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

C24H24N8O3 — CID 172841191

IUPAC2-[[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
SMILESCN1C(=O)c2ccc(Nc3ncc(-c4nnco4)c(N[C@H](CO)c4ccccc4)n3)nc2C1(C)C
InChIInChI=1S/C24H24N8O3/c1-24(2)19-15(22(34)32(24)3)9-10-18(28-19)29-23-25-11-16(21-31-26-13-35-21)20(30-23)27-17(12-33)14-7-5-4-6-8-14/h4-11,13,17,33H,12H2,1-3H3,(H2,25,27,28,29,30)/t17-/m1/s1
InChIKeyWUWJNBQDSGEFMK-QGZVFWFLSA-N
MW472.51 g/mol
LogP3.13
Rot. Bonds7

About 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

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 (PubChem CID 172841191) has the molecular formula C24H24N8O3 and a molecular weight of 472.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID172841191
Molecular FormulaC24H24N8O3
Molecular Weight472.51 g/mol
Exact Mass472.20
IUPAC Name2-[[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
SMILESCN1C(=O)c2ccc(Nc3ncc(-c4nnco4)c(N[C@H](CO)c4ccccc4)n3)nc2C1(C)C
InChIInChI=1S/C24H24N8O3/c1-24(2)19-15(22(34)32(24)3)9-10-18(28-19)29-23-25-11-16(21-31-26-13-35-21)20(30-23)27-17(12-33)14-7-5-4-6-8-14/h4-11,13,17,33H,12H2,1-3H3,(H2,25,27,28,29,30)/t17-/m1/s1
InChIKeyWUWJNBQDSGEFMK-QGZVFWFLSA-N
XLogP3.13
TPSA142.19 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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
6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2,2-dimethyl-1-benzothiophen-3-one
CID 172858767
6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 167516794
2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-b]pyridin-5-one
CID 172748838
3,3-bis(hydroxymethyl)-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-benzofuran-1-one
CID 172712431
2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-7,7-dimethyl-6-prop-2-enylpyrrolo[3,4-b]pyridin-5-one
CID 175817652
2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-d]pyrimidin-5-one
CID 172852995
6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,4-dimethylisochromen-1-one
CID 175921847
2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one
CID 167204146
2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one
CID 172864543
6-fluoro-7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-methyl-1,4-dihydro-[1,2,4]triazino[1,2-a]indazole-3,10-dione
CID 175921829

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)c2ccc(Nc3ncc(-c4nnco4)c(N[C@H](CO)c4ccccc4)n3)nc2C1(C)C.
What is the InChIKey of 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?
The InChIKey is WUWJNBQDSGEFMK-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H24N8O3/c1-24(2)19-15(22(34)32(24)3)9-10-18(28-19)29-23-25-11-16(21-31-26-13-35-21)20(30-23)27-17(12-33)14-7-5-4-6-8-14/h4-11,13,17,33H,12H2,1-3H3,(H2,25,27,28,29,30)/t17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 472.51 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 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-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 172841191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).