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

C27H32ClN5O3 — CID 175634938

IUPAC2-[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
SMILESO=C1c2cc(-c3nc(NC4CCOCC4)ncc3Cl)ccc2CN1CC(=O)N1CC2CCCCC1C2
InChIInChI=1S/C27H32ClN5O3/c28-23-13-29-27(30-20-7-9-36-10-8-20)31-25(23)18-5-6-19-15-32(26(35)22(19)12-18)16-24(34)33-14-17-3-1-2-4-21(33)11-17/h5-6,12-13,17,20-21H,1-4,7-11,14-16H2,(H,29,30,31)
InChIKeyRFJHSSJQELKKDQ-UHFFFAOYSA-N
MW510.04 g/mol
LogP4.13
Rot. Bonds5

About 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

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 (PubChem CID 175634938) has the molecular formula C27H32ClN5O3 and a molecular weight of 510.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID175634938
Molecular FormulaC27H32ClN5O3
Molecular Weight510.04 g/mol
Exact Mass509.22
IUPAC Name2-[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
SMILESO=C1c2cc(-c3nc(NC4CCOCC4)ncc3Cl)ccc2CN1CC(=O)N1CC2CCCCC1C2
InChIInChI=1S/C27H32ClN5O3/c28-23-13-29-27(30-20-7-9-36-10-8-20)31-25(23)18-5-6-19-15-32(26(35)22(19)12-18)16-24(34)33-14-17-3-1-2-4-21(33)11-17/h5-6,12-13,17,20-21H,1-4,7-11,14-16H2,(H,29,30,31)
InChIKeyRFJHSSJQELKKDQ-UHFFFAOYSA-N
XLogP4.13
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.04
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 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-[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]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-(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
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-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
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-[2-(1-methylpyrazol-4-yl)propan-2-yl]acetamide
CID 129053529
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(1-phenylcyclobutyl)acetamide
CID 137478458

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1c2cc(-c3nc(NC4CCOCC4)ncc3Cl)ccc2CN1CC(=O)N1CC2CCCCC1C2.
What is the InChIKey of 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?
The InChIKey is RFJHSSJQELKKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O3/c28-23-13-29-27(30-20-7-9-36-10-8-20)31-25(23)18-5-6-19-15-32(26(35)22(19)12-18)16-24(34)33-14-17-3-1-2-4-21(33)11-17/h5-6,12-13,17,20-21H,1-4,7-11,14-16H2,(H,29,30,31).
What are the key properties of 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?
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 has a molecular weight of 510.04 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175634938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).