2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide

C23H21Cl2N5O4 — CID 129053237

IUPAC2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide
SMILESCOc1cccc([C@@H](CO)NC(=O)C(C)N2Cc3ncc(-c4nc(Cl)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C23H21Cl2N5O4/c1-12(21(32)28-19(11-31)13-4-3-5-15(6-13)34-2)30-10-18-16(22(30)33)7-14(8-26-18)20-17(24)9-27-23(25)29-20/h3-9,12,19,31H,10-11H2,1-2H3,(H,28,32)/t12?,19-/m1/s1
InChIKeyUASLUOMJEANMLQ-FKWGRNQDSA-N
MW502.36 g/mol
LogP3.05
Rot. Bonds7

About 2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide

2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide (PubChem CID 129053237) has the molecular formula C23H21Cl2N5O4 and a molecular weight of 502.36 g/mol. Its IUPAC name is 2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide
PubChem CID129053237
Molecular FormulaC23H21Cl2N5O4
Molecular Weight502.36 g/mol
Exact Mass501.10
IUPAC Name2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide
SMILESCOc1cccc([C@@H](CO)NC(=O)C(C)N2Cc3ncc(-c4nc(Cl)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C23H21Cl2N5O4/c1-12(21(32)28-19(11-31)13-4-3-5-15(6-13)34-2)30-10-18-16(22(30)33)7-14(8-26-18)20-17(24)9-27-23(25)29-20/h3-9,12,19,31H,10-11H2,1-2H3,(H,28,32)/t12?,19-/m1/s1
InChIKeyUASLUOMJEANMLQ-FKWGRNQDSA-N
XLogP3.05
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.36
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide with MolForge

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Related Compounds

2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
CID 137478805
2-[3-[5-chloro-2-[(1-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
CID 137478631
(2R)-2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]propanoic acid
CID 129053080
(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide
CID 129078067
(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide
CID 129053322
3-[2-(benzotriazol-1-yloxy)-5-chloropyrimidin-4-yl]-6-[(2R)-1-hydroxy-1-[[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]amino]propan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 175634523
N-[(1S)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide
CID 140960847
2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide
CID 129053246
(2R)-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide
CID 129078138
(2R)-2-[5-[5-chloro-2-(morpholin-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
CID 129078431
(2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide
CID 129077901
(2R)-2-[5-[5-chloro-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
CID 129078281

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide?
The IUPAC name of 2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide (CID 129053237) is 2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide.
What is the SMILES notation for 2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide?
The canonical SMILES for 2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide is COc1cccc([C@@H](CO)NC(=O)C(C)N2Cc3ncc(-c4nc(Cl)ncc4Cl)cc3C2=O)c1.
What is the InChIKey of 2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide?
The InChIKey is UASLUOMJEANMLQ-FKWGRNQDSA-N. The full InChI is InChI=1S/C23H21Cl2N5O4/c1-12(21(32)28-19(11-31)13-4-3-5-15(6-13)34-2)30-10-18-16(22(30)33)7-14(8-26-18)20-17(24)9-27-23(25)29-20/h3-9,12,19,31H,10-11H2,1-2H3,(H,28,32)/t12?,19-/m1/s1.
What are the key properties of 2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide?
2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide has a molecular weight of 502.36 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 129053237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).