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

C28H29ClFN5O4 — CID 129077987

IUPAC2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]acetamide
SMILESCOc1cc(C(C)NC(=O)CN2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)ccc1F
InChIInChI=1S/C28H29ClFN5O4/c1-16(17-5-6-23(30)24(12-17)38-2)32-25(36)15-35-14-19-4-3-18(11-21(19)27(35)37)26-22(29)13-31-28(34-26)33-20-7-9-39-10-8-20/h3-6,11-13,16,20H,7-10,14-15H2,1-2H3,(H,32,36)(H,31,33,34)
InChIKeyBPCYNUMVYHIEHC-UHFFFAOYSA-N
MW554.02 g/mol
LogP4.37
Rot. Bonds8

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

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]acetamide (PubChem CID 129077987) has the molecular formula C28H29ClFN5O4 and a molecular weight of 554.02 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-fluoro-3-methoxyphenyl)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-fluoro-3-methoxyphenyl)ethyl]acetamide
PubChem CID129077987
Molecular FormulaC28H29ClFN5O4
Molecular Weight554.02 g/mol
Exact Mass553.19
IUPAC Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]acetamide
SMILESCOc1cc(C(C)NC(=O)CN2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)ccc1F
InChIInChI=1S/C28H29ClFN5O4/c1-16(17-5-6-23(30)24(12-17)38-2)32-25(36)15-35-14-19-4-3-18(11-21(19)27(35)37)26-22(29)13-31-28(34-26)33-20-7-9-39-10-8-20/h3-6,11-13,16,20H,7-10,14-15H2,1-2H3,(H,32,36)(H,31,33,34)
InChIKeyBPCYNUMVYHIEHC-UHFFFAOYSA-N
XLogP4.37
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.02
LogP ≤ 54.37
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-fluoro-3-methoxyphenyl)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-fluoro-3-methoxyphenyl)ethyl]acetamide (CID 129077987) is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(4-fluoro-3-methoxyphenyl)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-fluoro-3-methoxyphenyl)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-fluoro-3-methoxyphenyl)ethyl]acetamide is COc1cc(C(C)NC(=O)CN2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)ccc1F.
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-fluoro-3-methoxyphenyl)ethyl]acetamide?
The InChIKey is BPCYNUMVYHIEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5O4/c1-16(17-5-6-23(30)24(12-17)38-2)32-25(36)15-35-14-19-4-3-18(11-21(19)27(35)37)26-22(29)13-31-28(34-26)33-20-7-9-39-10-8-20/h3-6,11-13,16,20H,7-10,14-15H2,1-2H3,(H,32,36)(H,31,33,34).
What are the key properties of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]acetamide?
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]acetamide has a molecular weight of 554.02 g/mol, XLogP of 4.37, 8 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-fluoro-3-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 129077987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).