6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-hydroxypropyl)-3H-isoindol-1-one

C20H23ClN4O3 — CID 129053407

IUPAC6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-hydroxypropyl)-3H-isoindol-1-one
SMILESCC(O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChIInChI=1S/C20H23ClN4O3/c1-12(26)10-25-11-14-3-2-13(8-16(14)19(25)27)18-17(21)9-22-20(24-18)23-15-4-6-28-7-5-15/h2-3,8-9,12,15,26H,4-7,10-11H2,1H3,(H,22,23,24)
InChIKeyZJUDNTLKGYYMPH-UHFFFAOYSA-N
MW402.88 g/mol
LogP2.72
Rot. Bonds5

About 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-hydroxypropyl)-3H-isoindol-1-one

6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-hydroxypropyl)-3H-isoindol-1-one (PubChem CID 129053407) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-hydroxypropyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-hydroxypropyl)-3H-isoindol-1-one
PubChem CID129053407
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Name6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-hydroxypropyl)-3H-isoindol-1-one
SMILESCC(O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChIInChI=1S/C20H23ClN4O3/c1-12(26)10-25-11-14-3-2-13(8-16(14)19(25)27)18-17(21)9-22-20(24-18)23-15-4-6-28-7-5-15/h2-3,8-9,12,15,26H,4-7,10-11H2,1H3,(H,22,23,24)
InChIKeyZJUDNTLKGYYMPH-UHFFFAOYSA-N
XLogP2.72
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-hydroxypropyl)-3H-isoindol-1-one 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-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetic acid
CID 129053272
N-[(1R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-1-phenylethyl]acetamide
CID 171773894
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-ethyl-N-methylacetamide
CID 147169241
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(1-hydroxy-3,3-dimethylbutan-2-yl)acetamide
CID 129077937
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylacetamide
CID 129078278
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[(3S)-piperidin-3-yl]ethyl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[(3R)-piperidin-3-yl]ethyl]acetamide
CID 159472259
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]acetamide
CID 129078092
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-N-methylacetamide
CID 129053384
6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3H-isoindol-1-one
CID 129077791
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-(4-fluorophenyl)propan-2-yl]acetamide
CID 129077735
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]-N-[1-(1,3-dimethylpyrazol-4-yl)propan-2-yl]acetamide
CID 129078327

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-hydroxypropyl)-3H-isoindol-1-one?
The IUPAC name of 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-hydroxypropyl)-3H-isoindol-1-one (CID 129053407) is 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-hydroxypropyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-hydroxypropyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-hydroxypropyl)-3H-isoindol-1-one is CC(O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O.
What is the InChIKey of 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-hydroxypropyl)-3H-isoindol-1-one?
The InChIKey is ZJUDNTLKGYYMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c1-12(26)10-25-11-14-3-2-13(8-16(14)19(25)27)18-17(21)9-22-20(24-18)23-15-4-6-28-7-5-15/h2-3,8-9,12,15,26H,4-7,10-11H2,1H3,(H,22,23,24).
What are the key properties of 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-hydroxypropyl)-3H-isoindol-1-one?
6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-hydroxypropyl)-3H-isoindol-1-one has a molecular weight of 402.88 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-hydroxypropyl)-3H-isoindol-1-one is sourced from PubChem (CID 129053407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).