(2S)-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid

C21H24N4O4 — CID 163491792

IUPAC(2S)-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid
SMILESCc1cnc(NC2CCOCC2)nc1-c1ccc2c(c1)C(=O)N([C@@H](C)C(=O)O)C2
InChIInChI=1S/C21H24N4O4/c1-12-10-22-21(23-16-5-7-29-8-6-16)24-18(12)14-3-4-15-11-25(13(2)20(27)28)19(26)17(15)9-14/h3-4,9-10,13,16H,5-8,11H2,1-2H3,(H,27,28)(H,22,23,24)/t13-/m0/s1
InChIKeyCNGQPUVSOSWMNO-ZDUSSCGKSA-N
MW396.45 g/mol
LogP2.47
Rot. Bonds5

About (2S)-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid

(2S)-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid (PubChem CID 163491792) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is (2S)-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid
PubChem CID163491792
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name(2S)-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid
SMILESCc1cnc(NC2CCOCC2)nc1-c1ccc2c(c1)C(=O)N([C@@H](C)C(=O)O)C2
InChIInChI=1S/C21H24N4O4/c1-12-10-22-21(23-16-5-7-29-8-6-16)24-18(12)14-3-4-15-11-25(13(2)20(27)28)19(26)17(15)9-14/h3-4,9-10,13,16H,5-8,11H2,1-2H3,(H,27,28)(H,22,23,24)/t13-/m0/s1
InChIKeyCNGQPUVSOSWMNO-ZDUSSCGKSA-N
XLogP2.47
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide
CID 137495674
tert-butyl (2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoate
CID 129078269
(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(1-methyl-6-oxo-2-pyridinyl)ethyl]propanamide
CID 137478540
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one
CID 129077626
tert-butyl (2R)-2-[5-[5-chloro-2-(oxolan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoate
CID 175563557
N-[(1R)-1-[5-chloro-2-(ethylamino)-4-pyridinyl]ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide
CID 146201082
(2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(2-morpholin-4-yl-4-pyridinyl)ethyl]propanamide
CID 129077861
6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-hydroxypropyl)-3H-isoindol-1-one
CID 129053407
(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethyl]propanamide
CID 137478796
N-[1-[3-chloro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide
CID 175250035
(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-hydroxyphenyl)-2-hydroxyethyl]propanamide
CID 129077146
(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-[6-(methylamino)-2-pyridinyl]ethyl]propanamide
CID 129077348

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid?
The IUPAC name of (2S)-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid (CID 163491792) is (2S)-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid?
The canonical SMILES for (2S)-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid is Cc1cnc(NC2CCOCC2)nc1-c1ccc2c(c1)C(=O)N([C@@H](C)C(=O)O)C2.
What is the InChIKey of (2S)-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid?
The InChIKey is CNGQPUVSOSWMNO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-12-10-22-21(23-16-5-7-29-8-6-16)24-18(12)14-3-4-15-11-25(13(2)20(27)28)19(26)17(15)9-14/h3-4,9-10,13,16H,5-8,11H2,1-2H3,(H,27,28)(H,22,23,24)/t13-/m0/s1.
What are the key properties of (2S)-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid?
(2S)-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid has a molecular weight of 396.45 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid is sourced from PubChem (CID 163491792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).