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

C23H28ClN5O3 — CID 129077836

IUPAC6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-morpholin-4-ylethyl)-3H-isoindol-1-one
SMILESO=C1c2cc(-c3nc(NC4CCOCC4)ncc3Cl)ccc2CN1CCN1CCOCC1
InChIInChI=1S/C23H28ClN5O3/c24-20-14-25-23(26-18-3-9-31-10-4-18)27-21(20)16-1-2-17-15-29(22(30)19(17)13-16)6-5-28-7-11-32-12-8-28/h1-2,13-14,18H,3-12,15H2,(H,25,26,27)
InChIKeyGWFKQIHFNOHJAK-UHFFFAOYSA-N
MW457.96 g/mol
LogP2.68
Rot. Bonds6

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

6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-morpholin-4-ylethyl)-3H-isoindol-1-one (PubChem CID 129077836) has the molecular formula C23H28ClN5O3 and a molecular weight of 457.96 g/mol. Its IUPAC name is 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-morpholin-4-ylethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-morpholin-4-ylethyl)-3H-isoindol-1-one
PubChem CID129077836
Molecular FormulaC23H28ClN5O3
Molecular Weight457.96 g/mol
Exact Mass457.19
IUPAC Name6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-morpholin-4-ylethyl)-3H-isoindol-1-one
SMILESO=C1c2cc(-c3nc(NC4CCOCC4)ncc3Cl)ccc2CN1CCN1CCOCC1
InChIInChI=1S/C23H28ClN5O3/c24-20-14-25-23(26-18-3-9-31-10-4-18)27-21(20)16-1-2-17-15-29(22(30)19(17)13-16)6-5-28-7-11-32-12-8-28/h1-2,13-14,18H,3-12,15H2,(H,25,26,27)
InChIKeyGWFKQIHFNOHJAK-UHFFFAOYSA-N
XLogP2.68
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-(2-phenylpropan-2-yl)ethanamide
CID 129077798
Pyrrolo[1,2-a]pyrazin-1(2H)-one, 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-7-[2-[(tetrahydro-2H-pyran-4-yl)amino]-4-pyrimidinyl]-
CID 91864560
2-[2-(Oxan-4-Ylamino)pyrimidin-4-Yl]-5-(Phenylmethyl)-6,7-Dihydro-1~{h}-Pyrrolo[3,2-C]pyridin-4-One
CID 126480560
6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-methoxyethyl)-3~{H}-isoindol-1-one
CID 129053136
6-[5-Chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one
CID 129053223
N-tert-butyl-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-methylacetamide
CID 129053289
N-tert-butyl-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide
CID 129053305
US10457669, Example 992
CID 129053409
ERK1/2 inhibitor 1
CID 129053491
2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-phenylethyl]ethanamide
CID 129077199
6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxidanylidene-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-3~{H}-isoindol-1-one
CID 129077220
6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxidanylidene-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3~{H}-isoindol-1-one
CID 129077486

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-morpholin-4-ylethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-morpholin-4-ylethyl)-3H-isoindol-1-one (CID 129077836) is 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-morpholin-4-ylethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-morpholin-4-ylethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-morpholin-4-ylethyl)-3H-isoindol-1-one is O=C1c2cc(-c3nc(NC4CCOCC4)ncc3Cl)ccc2CN1CCN1CCOCC1.
What is the InChIKey of 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-morpholin-4-ylethyl)-3H-isoindol-1-one?
The InChIKey is GWFKQIHFNOHJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O3/c24-20-14-25-23(26-18-3-9-31-10-4-18)27-21(20)16-1-2-17-15-29(22(30)19(17)13-16)6-5-28-7-11-32-12-8-28/h1-2,13-14,18H,3-12,15H2,(H,25,26,27).
What are the key properties of 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-morpholin-4-ylethyl)-3H-isoindol-1-one?
6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-morpholin-4-ylethyl)-3H-isoindol-1-one has a molecular weight of 457.96 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-morpholin-4-ylethyl)-3H-isoindol-1-one is sourced from PubChem (CID 129077836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).