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

C25H22FN7O4 — CID 148994043

IUPACN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(2-fluoroanilino)pyrimidin-4-yl]amino]acetamide
SMILESO=C1CCC(N2Cc3c(NC(=O)CNc4ccnc(Nc5ccccc5F)n4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C25H22FN7O4/c26-16-5-1-2-6-18(16)30-25-27-11-10-20(31-25)28-12-22(35)29-17-7-3-4-14-15(17)13-33(24(14)37)19-8-9-21(34)32-23(19)36/h1-7,10-11,19H,8-9,12-13H2,(H,29,35)(H,32,34,36)(H2,27,28,30,31)
InChIKeyPYGHGYXMTJJEGF-UHFFFAOYSA-N
MW503.49 g/mol
LogP2.17
Rot. Bonds7

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

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(2-fluoroanilino)pyrimidin-4-yl]amino]acetamide (PubChem CID 148994043) has the molecular formula C25H22FN7O4 and a molecular weight of 503.49 g/mol. Its IUPAC name is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(2-fluoroanilino)pyrimidin-4-yl]amino]acetamide.

Molecular Properties

Compound NameN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(2-fluoroanilino)pyrimidin-4-yl]amino]acetamide
PubChem CID148994043
Molecular FormulaC25H22FN7O4
Molecular Weight503.49 g/mol
Exact Mass503.17
IUPAC NameN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(2-fluoroanilino)pyrimidin-4-yl]amino]acetamide
SMILESO=C1CCC(N2Cc3c(NC(=O)CNc4ccnc(Nc5ccccc5F)n4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C25H22FN7O4/c26-16-5-1-2-6-18(16)30-25-27-11-10-20(31-25)28-12-22(35)29-17-7-3-4-14-15(17)13-33(24(14)37)19-8-9-21(34)32-23(19)36/h1-7,10-11,19H,8-9,12-13H2,(H,29,35)(H,32,34,36)(H2,27,28,30,31)
InChIKeyPYGHGYXMTJJEGF-UHFFFAOYSA-N
XLogP2.17
TPSA145.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.49
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

Gsk2816126
CID 68210102
Aminopyrimidine amide, 13d
CID 16118739
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CID 57340660
N-(2-Fluoro-5-(2-(4-methylpiperazin-1-yl)benzylcarbamoyl)phenyl)-7-(pyridine-3-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 71283325
6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide
CID 118341355
6-[[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide
CID 118341756
3-({4-[(5-Fluoro-2-methylphenyl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138021
N-methyl-N-(2-((2-(1-oxoisoindolin-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-ylamino)methyl)phenyl)methanesulfonamide
CID 44563037
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CID 162644901
3-[(2-fluorophenyl)amino]-2-(5-methylpyridin-2-yl)-2,3-dihydro-1H-isoindol-1-one
CID 5308743
2-(5-Methylpyridin-2-YL)-3-[(pyridin-3-YL)amino]-2,3-dihydro-1H-isoindol-1-one
CID 5308756
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CID 44527613

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(2-fluoroanilino)pyrimidin-4-yl]amino]acetamide?
The IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(2-fluoroanilino)pyrimidin-4-yl]amino]acetamide (CID 148994043) is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(2-fluoroanilino)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-(2-fluoroanilino)pyrimidin-4-yl]amino]acetamide?
The canonical SMILES for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(2-fluoroanilino)pyrimidin-4-yl]amino]acetamide is O=C1CCC(N2Cc3c(NC(=O)CNc4ccnc(Nc5ccccc5F)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-(2-fluoroanilino)pyrimidin-4-yl]amino]acetamide?
The InChIKey is PYGHGYXMTJJEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7O4/c26-16-5-1-2-6-18(16)30-25-27-11-10-20(31-25)28-12-22(35)29-17-7-3-4-14-15(17)13-33(24(14)37)19-8-9-21(34)32-23(19)36/h1-7,10-11,19H,8-9,12-13H2,(H,29,35)(H,32,34,36)(H2,27,28,30,31).
What are the key properties of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(2-fluoroanilino)pyrimidin-4-yl]amino]acetamide?
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(2-fluoroanilino)pyrimidin-4-yl]amino]acetamide has a molecular weight of 503.49 g/mol, XLogP of 2.17, 7 rotatable bonds, 4 hydrogen bond donors, and 8 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-(2-fluoroanilino)pyrimidin-4-yl]amino]acetamide is sourced from PubChem (CID 148994043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).