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

C28H27ClF3N5O4 — CID 129077993

IUPAC2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethyl]acetamide
SMILESCOc1cccc(C(NC(=O)CN2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)C(F)(F)F)c1
InChIInChI=1S/C28H27ClF3N5O4/c1-40-20-4-2-3-17(11-20)25(28(30,31)32)35-23(38)15-37-14-18-6-5-16(12-21(18)26(37)39)24-22(29)13-33-27(36-24)34-19-7-9-41-10-8-19/h2-6,11-13,19,25H,7-10,14-15H2,1H3,(H,35,38)(H,33,34,36)
InChIKeyHGCTYZVFMTZDSV-UHFFFAOYSA-N
MW590.00 g/mol
LogP4.77
Rot. Bonds8

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

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethyl]acetamide (PubChem CID 129077993) has the molecular formula C28H27ClF3N5O4 and a molecular weight of 590.00 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2,2,2-trifluoro-1-(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-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethyl]acetamide
PubChem CID129077993
Molecular FormulaC28H27ClF3N5O4
Molecular Weight590.00 g/mol
Exact Mass589.17
IUPAC Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethyl]acetamide
SMILESCOc1cccc(C(NC(=O)CN2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)C(F)(F)F)c1
InChIInChI=1S/C28H27ClF3N5O4/c1-40-20-4-2-3-17(11-20)25(28(30,31)32)35-23(38)15-37-14-18-6-5-16(12-21(18)26(37)39)24-22(29)13-33-27(36-24)34-19-7-9-41-10-8-19/h2-6,11-13,19,25H,7-10,14-15H2,1H3,(H,35,38)(H,33,34,36)
InChIKeyHGCTYZVFMTZDSV-UHFFFAOYSA-N
XLogP4.77
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.00
LogP ≤ 54.77
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-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethyl]acetamide 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-[2,2,2-trifluoro-1-(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-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethyl]acetamide (CID 129077993) is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2,2,2-trifluoro-1-(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-[2,2,2-trifluoro-1-(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-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethyl]acetamide is COc1cccc(C(NC(=O)CN2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)C(F)(F)F)c1.
What is the InChIKey of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethyl]acetamide?
The InChIKey is HGCTYZVFMTZDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF3N5O4/c1-40-20-4-2-3-17(11-20)25(28(30,31)32)35-23(38)15-37-14-18-6-5-16(12-21(18)26(37)39)24-22(29)13-33-27(36-24)34-19-7-9-41-10-8-19/h2-6,11-13,19,25H,7-10,14-15H2,1H3,(H,35,38)(H,33,34,36).
What are the key properties of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethyl]acetamide?
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethyl]acetamide has a molecular weight of 590.00 g/mol, XLogP of 4.77, 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-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 129077993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).