2-[2-(4-azaspiro[2.5]octan-4-yl)-2-oxoethyl]-6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one

C26H30ClN5O3 — CID 137478569

IUPAC2-[2-(4-azaspiro[2.5]octan-4-yl)-2-oxoethyl]-6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one
SMILESO=C1c2cc(-c3nc(NC4CCOCC4)ncc3Cl)ccc2CN1CC(=O)N1CCCCC12CC2
InChIInChI=1S/C26H30ClN5O3/c27-21-14-28-25(29-19-5-11-35-12-6-19)30-23(21)17-3-4-18-15-31(24(34)20(18)13-17)16-22(33)32-10-2-1-7-26(32)8-9-26/h3-4,13-14,19H,1-2,5-12,15-16H2,(H,28,29,30)
InChIKeyKSOYIOCUIBWLBQ-UHFFFAOYSA-N
MW496.01 g/mol
LogP3.89
Rot. Bonds5

About 2-[2-(4-azaspiro[2.5]octan-4-yl)-2-oxoethyl]-6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one

2-[2-(4-azaspiro[2.5]octan-4-yl)-2-oxoethyl]-6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one (PubChem CID 137478569) has the molecular formula C26H30ClN5O3 and a molecular weight of 496.01 g/mol. Its IUPAC name is 2-[2-(4-azaspiro[2.5]octan-4-yl)-2-oxoethyl]-6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-(4-azaspiro[2.5]octan-4-yl)-2-oxoethyl]-6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one
PubChem CID137478569
Molecular FormulaC26H30ClN5O3
Molecular Weight496.01 g/mol
Exact Mass495.20
IUPAC Name2-[2-(4-azaspiro[2.5]octan-4-yl)-2-oxoethyl]-6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one
SMILESO=C1c2cc(-c3nc(NC4CCOCC4)ncc3Cl)ccc2CN1CC(=O)N1CCCCC12CC2
InChIInChI=1S/C26H30ClN5O3/c27-21-14-28-25(29-19-5-11-35-12-6-19)30-23(21)17-3-4-18-15-31(24(34)20(18)13-17)16-22(33)32-10-2-1-7-26(32)8-9-26/h3-4,13-14,19H,1-2,5-12,15-16H2,(H,28,29,30)
InChIKeyKSOYIOCUIBWLBQ-UHFFFAOYSA-N
XLogP3.89
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-(4-azaspiro[2.5]octan-4-yl)-2-oxoethyl]-6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-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
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
6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3H-isoindol-1-one
CID 129078300
6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxo-2-[(3S)-3-phenylpiperidin-1-yl]ethyl]-3H-isoindol-1-one
CID 129077596
2-[2-(7-azabicyclo[4.2.1]nonan-7-yl)-2-oxoethyl]-6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one
CID 175634938
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-ethyl-N-methylacetamide
CID 147169241
2-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one
CID 129077872
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(1-phenylcyclobutyl)acetamide
CID 137478458
7-[2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 137179309
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
6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-hydroxypropyl)-3H-isoindol-1-one
CID 129053407
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(hydroxymethyl)-2,3-dihydroinden-1-yl]acetamide
CID 137478763

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-azaspiro[2.5]octan-4-yl)-2-oxoethyl]-6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[2-(4-azaspiro[2.5]octan-4-yl)-2-oxoethyl]-6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one (CID 137478569) is 2-[2-(4-azaspiro[2.5]octan-4-yl)-2-oxoethyl]-6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-(4-azaspiro[2.5]octan-4-yl)-2-oxoethyl]-6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[2-(4-azaspiro[2.5]octan-4-yl)-2-oxoethyl]-6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one is O=C1c2cc(-c3nc(NC4CCOCC4)ncc3Cl)ccc2CN1CC(=O)N1CCCCC12CC2.
What is the InChIKey of 2-[2-(4-azaspiro[2.5]octan-4-yl)-2-oxoethyl]-6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one?
The InChIKey is KSOYIOCUIBWLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O3/c27-21-14-28-25(29-19-5-11-35-12-6-19)30-23(21)17-3-4-18-15-31(24(34)20(18)13-17)16-22(33)32-10-2-1-7-26(32)8-9-26/h3-4,13-14,19H,1-2,5-12,15-16H2,(H,28,29,30).
What are the key properties of 2-[2-(4-azaspiro[2.5]octan-4-yl)-2-oxoethyl]-6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one?
2-[2-(4-azaspiro[2.5]octan-4-yl)-2-oxoethyl]-6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one has a molecular weight of 496.01 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-azaspiro[2.5]octan-4-yl)-2-oxoethyl]-6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 137478569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).