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

C24H30ClN5O4 — CID 129078278

IUPAC2-[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
SMILESCN(C(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)C(C)(C)CO
InChIInChI=1S/C24H30ClN5O4/c1-24(2,14-31)29(3)20(32)13-30-12-16-5-4-15(10-18(16)22(30)33)21-19(25)11-26-23(28-21)27-17-6-8-34-9-7-17/h4-5,10-11,17,31H,6-9,12-14H2,1-3H3,(H,26,27,28)
InChIKeyMQQYIYODMSCGBK-UHFFFAOYSA-N
MW487.99 g/mol
LogP2.57
Rot. Bonds7

About 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

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 (PubChem CID 129078278) has the molecular formula C24H30ClN5O4 and a molecular weight of 487.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID129078278
Molecular FormulaC24H30ClN5O4
Molecular Weight487.99 g/mol
Exact Mass487.20
IUPAC Name2-[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
SMILESCN(C(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)C(C)(C)CO
InChIInChI=1S/C24H30ClN5O4/c1-24(2,14-31)29(3)20(32)13-30-12-16-5-4-15(10-18(16)22(30)33)21-19(25)11-26-23(28-21)27-17-6-8-34-9-7-17/h4-5,10-11,17,31H,6-9,12-14H2,1-3H3,(H,26,27,28)
InChIKeyMQQYIYODMSCGBK-UHFFFAOYSA-N
XLogP2.57
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.99
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)C(C)(C)CO.
What is the InChIKey of 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?
The InChIKey is MQQYIYODMSCGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O4/c1-24(2,14-31)29(3)20(32)13-30-12-16-5-4-15(10-18(16)22(30)33)21-19(25)11-26-23(28-21)27-17-6-8-34-9-7-17/h4-5,10-11,17,31H,6-9,12-14H2,1-3H3,(H,26,27,28).
What are the key properties of 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?
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 has a molecular weight of 487.99 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129078278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).