2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(4-propoxyphenyl)methyl]acetamide

C29H32ClN5O4 — CID 129077719

IUPAC2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(4-propoxyphenyl)methyl]acetamide
SMILESCCCOc1ccc(CNC(=O)CN2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)cc1
InChIInChI=1S/C29H32ClN5O4/c1-2-11-39-23-7-3-19(4-8-23)15-31-26(36)18-35-17-21-6-5-20(14-24(21)28(35)37)27-25(30)16-32-29(34-27)33-22-9-12-38-13-10-22/h3-8,14,16,22H,2,9-13,15,17-18H2,1H3,(H,31,36)(H,32,33,34)
InChIKeyKWKTUEPDLTZACC-UHFFFAOYSA-N
MW550.06 g/mol
LogP4.45
Rot. Bonds10

About 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(4-propoxyphenyl)methyl]acetamide

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(4-propoxyphenyl)methyl]acetamide (PubChem CID 129077719) has the molecular formula C29H32ClN5O4 and a molecular weight of 550.06 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(4-propoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(4-propoxyphenyl)methyl]acetamide
PubChem CID129077719
Molecular FormulaC29H32ClN5O4
Molecular Weight550.06 g/mol
Exact Mass549.21
IUPAC Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(4-propoxyphenyl)methyl]acetamide
SMILESCCCOc1ccc(CNC(=O)CN2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)cc1
InChIInChI=1S/C29H32ClN5O4/c1-2-11-39-23-7-3-19(4-8-23)15-31-26(36)18-35-17-21-6-5-20(14-24(21)28(35)37)27-25(30)16-32-29(34-27)33-22-9-12-38-13-10-22/h3-8,14,16,22H,2,9-13,15,17-18H2,1H3,(H,31,36)(H,32,33,34)
InChIKeyKWKTUEPDLTZACC-UHFFFAOYSA-N
XLogP4.45
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.06
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-[(4-propoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(4-propoxyphenyl)methyl]acetamide (CID 129077719) is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(4-propoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(4-propoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(4-propoxyphenyl)methyl]acetamide is CCCOc1ccc(CNC(=O)CN2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)cc1.
What is the InChIKey of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(4-propoxyphenyl)methyl]acetamide?
The InChIKey is KWKTUEPDLTZACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O4/c1-2-11-39-23-7-3-19(4-8-23)15-31-26(36)18-35-17-21-6-5-20(14-24(21)28(35)37)27-25(30)16-32-29(34-27)33-22-9-12-38-13-10-22/h3-8,14,16,22H,2,9-13,15,17-18H2,1H3,(H,31,36)(H,32,33,34).
What are the key properties of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(4-propoxyphenyl)methyl]acetamide?
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(4-propoxyphenyl)methyl]acetamide has a molecular weight of 550.06 g/mol, XLogP of 4.45, 10 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-[(4-propoxyphenyl)methyl]acetamide is sourced from PubChem (CID 129077719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).