2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-pyridin-3-ylpropan-2-yl)acetamide

C28H30ClN5O3 — CID 162076642

IUPAC2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-pyridin-3-ylpropan-2-yl)acetamide
SMILESCC(C)(NC(=O)CN1Cc2ccc(-c3nc(CC4CCOCC4)ncc3Cl)cc2C1=O)c1cccnc1
InChIInChI=1S/C28H30ClN5O3/c1-28(2,21-4-3-9-30-14-21)33-25(35)17-34-16-20-6-5-19(13-22(20)27(34)36)26-23(29)15-31-24(32-26)12-18-7-10-37-11-8-18/h3-6,9,13-15,18H,7-8,10-12,16-17H2,1-2H3,(H,33,35)
InChIKeyZBUGWJWETYXVEW-UHFFFAOYSA-N
MW520.03 g/mol
LogP4.17
Rot. Bonds7

About 2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-pyridin-3-ylpropan-2-yl)acetamide

2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-pyridin-3-ylpropan-2-yl)acetamide (PubChem CID 162076642) has the molecular formula C28H30ClN5O3 and a molecular weight of 520.03 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-pyridin-3-ylpropan-2-yl)acetamide.

Molecular Properties

Compound Name2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-pyridin-3-ylpropan-2-yl)acetamide
PubChem CID162076642
Molecular FormulaC28H30ClN5O3
Molecular Weight520.03 g/mol
Exact Mass519.20
IUPAC Name2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-pyridin-3-ylpropan-2-yl)acetamide
SMILESCC(C)(NC(=O)CN1Cc2ccc(-c3nc(CC4CCOCC4)ncc3Cl)cc2C1=O)c1cccnc1
InChIInChI=1S/C28H30ClN5O3/c1-28(2,21-4-3-9-30-14-21)33-25(35)17-34-16-20-6-5-19(13-22(20)27(34)36)26-23(29)15-31-24(32-26)12-18-7-10-37-11-8-18/h3-6,9,13-15,18H,7-8,10-12,16-17H2,1-2H3,(H,33,35)
InChIKeyZBUGWJWETYXVEW-UHFFFAOYSA-N
XLogP4.17
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.03
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-pyridin-3-ylpropan-2-yl)acetamide?
The IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-pyridin-3-ylpropan-2-yl)acetamide (CID 162076642) is 2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-pyridin-3-ylpropan-2-yl)acetamide.
What is the SMILES notation for 2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-pyridin-3-ylpropan-2-yl)acetamide?
The canonical SMILES for 2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-pyridin-3-ylpropan-2-yl)acetamide is CC(C)(NC(=O)CN1Cc2ccc(-c3nc(CC4CCOCC4)ncc3Cl)cc2C1=O)c1cccnc1.
What is the InChIKey of 2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-pyridin-3-ylpropan-2-yl)acetamide?
The InChIKey is ZBUGWJWETYXVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O3/c1-28(2,21-4-3-9-30-14-21)33-25(35)17-34-16-20-6-5-19(13-22(20)27(34)36)26-23(29)15-31-24(32-26)12-18-7-10-37-11-8-18/h3-6,9,13-15,18H,7-8,10-12,16-17H2,1-2H3,(H,33,35).
What are the key properties of 2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-pyridin-3-ylpropan-2-yl)acetamide?
2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-pyridin-3-ylpropan-2-yl)acetamide has a molecular weight of 520.03 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-pyridin-3-ylpropan-2-yl)acetamide is sourced from PubChem (CID 162076642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).