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

C25H28ClN5O3 — CID 129077872

IUPAC2-[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
SMILESO=C1c2cc(-c3nc(NC4CCOCC4)ncc3Cl)ccc2CN1CC(=O)N1CC2CCC1C2
InChIInChI=1S/C25H28ClN5O3/c26-21-11-27-25(28-18-5-7-34-8-6-18)29-23(21)16-2-3-17-13-30(24(33)20(17)10-16)14-22(32)31-12-15-1-4-19(31)9-15/h2-3,10-11,15,18-19H,1,4-9,12-14H2,(H,27,28,29)
InChIKeyPNGLCWSNVVVVSX-UHFFFAOYSA-N
MW481.98 g/mol
LogP3.35
Rot. Bonds5

About 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

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 (PubChem CID 129077872) has the molecular formula C25H28ClN5O3 and a molecular weight of 481.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID129077872
Molecular FormulaC25H28ClN5O3
Molecular Weight481.98 g/mol
Exact Mass481.19
IUPAC Name2-[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
SMILESO=C1c2cc(-c3nc(NC4CCOCC4)ncc3Cl)ccc2CN1CC(=O)N1CC2CCC1C2
InChIInChI=1S/C25H28ClN5O3/c26-21-11-27-25(28-18-5-7-34-8-6-18)29-23(21)16-2-3-17-13-30(24(33)20(17)10-16)14-22(32)31-12-15-1-4-19(31)9-15/h2-3,10-11,15,18-19H,1,4-9,12-14H2,(H,27,28,29)
InChIKeyPNGLCWSNVVVVSX-UHFFFAOYSA-N
XLogP3.35
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1c2cc(-c3nc(NC4CCOCC4)ncc3Cl)ccc2CN1CC(=O)N1CC2CCC1C2.
What is the InChIKey of 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?
The InChIKey is PNGLCWSNVVVVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O3/c26-21-11-27-25(28-18-5-7-34-8-6-18)29-23(21)16-2-3-17-13-30(24(33)20(17)10-16)14-22(32)31-12-15-1-4-19(31)9-15/h2-3,10-11,15,18-19H,1,4-9,12-14H2,(H,27,28,29).
What are the key properties of 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?
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 has a molecular weight of 481.98 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129077872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).