4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-[(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)amino]pyrimidine-5-carboxylic acid

C20H18N6O4 — CID 172821184

IUPAC4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-[(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)amino]pyrimidine-5-carboxylic acid
SMILESO=C1NCc2nc(Nc3ncc(C(=O)O)c(N[C@H](CO)c4ccccc4)n3)ccc21
InChIInChI=1S/C20H18N6O4/c27-10-15(11-4-2-1-3-5-11)24-17-13(19(29)30)8-22-20(26-17)25-16-7-6-12-14(23-16)9-21-18(12)28/h1-8,15,27H,9-10H2,(H,21,28)(H,29,30)(H2,22,23,24,25,26)/t15-/m1/s1
InChIKeyUGBWJBVIBRGBTN-OAHLLOKOSA-N
MW406.40 g/mol
LogP1.70
Rot. Bonds7

About 4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-[(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)amino]pyrimidine-5-carboxylic acid

4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-[(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)amino]pyrimidine-5-carboxylic acid (PubChem CID 172821184) has the molecular formula C20H18N6O4 and a molecular weight of 406.40 g/mol. Its IUPAC name is 4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-[(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)amino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-[(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)amino]pyrimidine-5-carboxylic acid
PubChem CID172821184
Molecular FormulaC20H18N6O4
Molecular Weight406.40 g/mol
Exact Mass406.14
IUPAC Name4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-[(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)amino]pyrimidine-5-carboxylic acid
SMILESO=C1NCc2nc(Nc3ncc(C(=O)O)c(N[C@H](CO)c4ccccc4)n3)ccc21
InChIInChI=1S/C20H18N6O4/c27-10-15(11-4-2-1-3-5-11)24-17-13(19(29)30)8-22-20(26-17)25-16-7-6-12-14(23-16)9-21-18(12)28/h1-8,15,27H,9-10H2,(H,21,28)(H,29,30)(H2,22,23,24,25,26)/t15-/m1/s1
InChIKeyUGBWJBVIBRGBTN-OAHLLOKOSA-N
XLogP1.70
TPSA149.36 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 51.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-[(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)amino]pyrimidine-5-carboxylic acid with MolForge

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Related Compounds

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
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
4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-[(3-methyl-1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidine-5-carboxylic acid
CID 172721133
2-[(2,2-dimethyl-3-oxo-1-benzofuran-6-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylic acid
CID 172832888
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-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-7,7-dimethyl-8H-pyrano[4,3-b]pyridin-5-one
CID 172749148
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
2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxamide
CID 155397763
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-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-N-ethyl-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidine-5-carboxamide
CID 155387159

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-[(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)amino]pyrimidine-5-carboxylic acid?
The IUPAC name of 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) is 4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-[(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)amino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-[(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)amino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-[(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)amino]pyrimidine-5-carboxylic acid is O=C1NCc2nc(Nc3ncc(C(=O)O)c(N[C@H](CO)c4ccccc4)n3)ccc21.
What is the InChIKey of 4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-[(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)amino]pyrimidine-5-carboxylic acid?
The InChIKey is UGBWJBVIBRGBTN-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H18N6O4/c27-10-15(11-4-2-1-3-5-11)24-17-13(19(29)30)8-22-20(26-17)25-16-7-6-12-14(23-16)9-21-18(12)28/h1-8,15,27H,9-10H2,(H,21,28)(H,29,30)(H2,22,23,24,25,26)/t15-/m1/s1.
What are the key properties of 4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-[(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)amino]pyrimidine-5-carboxylic acid?
4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-[(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)amino]pyrimidine-5-carboxylic acid has a molecular weight of 406.40 g/mol, XLogP of 1.70, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-[(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)amino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 172821184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).