(2R)-2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]butanoic acid

C22H24ClN3O4 — CID 147264403

IUPAC(2R)-2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]butanoic acid
SMILESCC[C@H](C(=O)O)N1Cc2ccc(-c3nc(CC4CCOCC4)ncc3Cl)cc2C1=O
InChIInChI=1S/C22H24ClN3O4/c1-2-18(22(28)29)26-12-15-4-3-14(10-16(15)21(26)27)20-17(23)11-24-19(25-20)9-13-5-7-30-8-6-13/h3-4,10-11,13,18H,2,5-9,12H2,1H3,(H,28,29)/t18-/m1/s1
InChIKeyCPEVUIVFBZSEJH-GOSISDBHSA-N
MW429.90 g/mol
LogP3.59
Rot. Bonds6

About (2R)-2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]butanoic acid

(2R)-2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]butanoic acid (PubChem CID 147264403) has the molecular formula C22H24ClN3O4 and a molecular weight of 429.90 g/mol. Its IUPAC name is (2R)-2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]butanoic acid
PubChem CID147264403
Molecular FormulaC22H24ClN3O4
Molecular Weight429.90 g/mol
Exact Mass429.15
IUPAC Name(2R)-2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]butanoic acid
SMILESCC[C@H](C(=O)O)N1Cc2ccc(-c3nc(CC4CCOCC4)ncc3Cl)cc2C1=O
InChIInChI=1S/C22H24ClN3O4/c1-2-18(22(28)29)26-12-15-4-3-14(10-16(15)21(26)27)20-17(23)11-24-19(25-20)9-13-5-7-30-8-6-13/h3-4,10-11,13,18H,2,5-9,12H2,1H3,(H,28,29)/t18-/m1/s1
InChIKeyCPEVUIVFBZSEJH-GOSISDBHSA-N
XLogP3.59
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-pyridin-3-ylpropan-2-yl)acetamide
CID 162076642
2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(4-cyclopropylphenyl)-2-hydroxyethyl]acetamide
CID 149218373
2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-(2-hydroxyethoxy)phenyl]ethyl]acetamide
CID 149285058
tert-butyl (2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoate
CID 129078269
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-3-hydroxy-N-[(1R)-1-(3-hydroxyphenyl)ethyl]propanamide
CID 129077215
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-3-hydroxy-N-[(1-hydroxycyclopropyl)-phenylmethyl]propanamide
CID 137478785
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methylphenyl)ethyl]-3-hydroxypropanamide
CID 175250112
(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
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
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetic acid
CID 129053272
tert-butyl (2R)-2-[5-[5-chloro-2-(oxolan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoate
CID 175563557
2-(5-isoquinolin-5-yl-3-oxo-1H-isoindol-2-yl)butanoic acid
CID 170060845

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]butanoic acid?
The IUPAC name of (2R)-2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]butanoic acid (CID 147264403) is (2R)-2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]butanoic acid.
What is the SMILES notation for (2R)-2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]butanoic acid?
The canonical SMILES for (2R)-2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]butanoic acid is CC[C@H](C(=O)O)N1Cc2ccc(-c3nc(CC4CCOCC4)ncc3Cl)cc2C1=O.
What is the InChIKey of (2R)-2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]butanoic acid?
The InChIKey is CPEVUIVFBZSEJH-GOSISDBHSA-N. The full InChI is InChI=1S/C22H24ClN3O4/c1-2-18(22(28)29)26-12-15-4-3-14(10-16(15)21(26)27)20-17(23)11-24-19(25-20)9-13-5-7-30-8-6-13/h3-4,10-11,13,18H,2,5-9,12H2,1H3,(H,28,29)/t18-/m1/s1.
What are the key properties of (2R)-2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]butanoic acid?
(2R)-2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]butanoic acid has a molecular weight of 429.90 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]butanoic acid is sourced from PubChem (CID 147264403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).