N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]acetamide

C25H21FN6O4 — CID 153385156

IUPACN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]acetamide
SMILESO=C1CCC(N2Cc3c(NC(=O)CNc4ccnc(-c5ccc(F)cc5)n4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C25H21FN6O4/c26-15-6-4-14(5-7-15)23-27-11-10-20(30-23)28-12-22(34)29-18-3-1-2-16-17(18)13-32(25(16)36)19-8-9-21(33)31-24(19)35/h1-7,10-11,19H,8-9,12-13H2,(H,29,34)(H,27,28,30)(H,31,33,35)
InChIKeyMXLILKZJDYJUPW-UHFFFAOYSA-N
MW488.48 g/mol
LogP2.09
Rot. Bonds6

About N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]acetamide

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]acetamide (PubChem CID 153385156) has the molecular formula C25H21FN6O4 and a molecular weight of 488.48 g/mol. Its IUPAC name is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]acetamide.

Molecular Properties

Compound NameN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]acetamide
PubChem CID153385156
Molecular FormulaC25H21FN6O4
Molecular Weight488.48 g/mol
Exact Mass488.16
IUPAC NameN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]acetamide
SMILESO=C1CCC(N2Cc3c(NC(=O)CNc4ccnc(-c5ccc(F)cc5)n4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C25H21FN6O4/c26-15-6-4-14(5-7-15)23-27-11-10-20(30-23)28-12-22(34)29-18-3-1-2-16-17(18)13-32(25(16)36)19-8-9-21(33)31-24(19)35/h1-7,10-11,19H,8-9,12-13H2,(H,29,34)(H,27,28,30)(H,31,33,35)
InChIKeyMXLILKZJDYJUPW-UHFFFAOYSA-N
XLogP2.09
TPSA133.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.48
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-hydroxyacetamide
CID 155292309
2-[[2-(2-methoxyanilino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide
CID 170243959
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-N-methylacetamide
CID 171491512
tert-butyl N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 130441784
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-11-oxoundecanamide
CID 126719053
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2,4-difluorobenzamide
CID 154810843
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexanamide
CID 134164434
4-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanamide;hydrochloride
CID 155292281
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-6-hydroxyhexanamide
CID 155292313
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-enamide
CID 73293262
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-fluorobenzamide
CID 154810838
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propanamide
CID 155292318

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]acetamide?
The IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]acetamide (CID 153385156) is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]acetamide.
What is the SMILES notation for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]acetamide?
The canonical SMILES for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]acetamide is O=C1CCC(N2Cc3c(NC(=O)CNc4ccnc(-c5ccc(F)cc5)n4)cccc3C2=O)C(=O)N1.
What is the InChIKey of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]acetamide?
The InChIKey is MXLILKZJDYJUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O4/c26-15-6-4-14(5-7-15)23-27-11-10-20(30-23)28-12-22(34)29-18-3-1-2-16-17(18)13-32(25(16)36)19-8-9-21(33)31-24(19)35/h1-7,10-11,19H,8-9,12-13H2,(H,29,34)(H,27,28,30)(H,31,33,35).
What are the key properties of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]acetamide?
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]acetamide has a molecular weight of 488.48 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]acetamide is sourced from PubChem (CID 153385156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).