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

C30H34ClN5O4 — CID 129078047

IUPAC2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(4-propoxyphenyl)ethyl]acetamide
SMILESCCCOc1ccc(C(C)NC(=O)CN2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)cc1
InChIInChI=1S/C30H34ClN5O4/c1-3-12-40-24-8-6-20(7-9-24)19(2)33-27(37)18-36-17-22-5-4-21(15-25(22)29(36)38)28-26(31)16-32-30(35-28)34-23-10-13-39-14-11-23/h4-9,15-16,19,23H,3,10-14,17-18H2,1-2H3,(H,33,37)(H,32,34,35)
InChIKeyRAOMYPLPAUTFET-UHFFFAOYSA-N
MW564.09 g/mol
LogP5.01
Rot. Bonds10

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

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(4-propoxyphenyl)ethyl]acetamide (PubChem CID 129078047) has the molecular formula C30H34ClN5O4 and a molecular weight of 564.09 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-(4-propoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(4-propoxyphenyl)ethyl]acetamide
PubChem CID129078047
Molecular FormulaC30H34ClN5O4
Molecular Weight564.09 g/mol
Exact Mass563.23
IUPAC Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(4-propoxyphenyl)ethyl]acetamide
SMILESCCCOc1ccc(C(C)NC(=O)CN2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)cc1
InChIInChI=1S/C30H34ClN5O4/c1-3-12-40-24-8-6-20(7-9-24)19(2)33-27(37)18-36-17-22-5-4-21(15-25(22)29(36)38)28-26(31)16-32-30(35-28)34-23-10-13-39-14-11-23/h4-9,15-16,19,23H,3,10-14,17-18H2,1-2H3,(H,33,37)(H,32,34,35)
InChIKeyRAOMYPLPAUTFET-UHFFFAOYSA-N
XLogP5.01
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.09
LogP ≤ 55.01
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-[1-(4-propoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(4-propoxyphenyl)ethyl]acetamide (CID 129078047) is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(4-propoxyphenyl)ethyl]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-[1-(4-propoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(4-propoxyphenyl)ethyl]acetamide is CCCOc1ccc(C(C)NC(=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-[1-(4-propoxyphenyl)ethyl]acetamide?
The InChIKey is RAOMYPLPAUTFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O4/c1-3-12-40-24-8-6-20(7-9-24)19(2)33-27(37)18-36-17-22-5-4-21(15-25(22)29(36)38)28-26(31)16-32-30(35-28)34-23-10-13-39-14-11-23/h4-9,15-16,19,23H,3,10-14,17-18H2,1-2H3,(H,33,37)(H,32,34,35).
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-(4-propoxyphenyl)ethyl]acetamide?
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(4-propoxyphenyl)ethyl]acetamide has a molecular weight of 564.09 g/mol, XLogP of 5.01, 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-[1-(4-propoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 129078047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).