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

C26H25N7O4 — CID 153385145

IUPACN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(N-methylanilino)pyrimidin-4-yl]amino]acetamide
SMILESCN(c1ccccc1)c1nccc(NCC(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)n1
InChIInChI=1S/C26H25N7O4/c1-32(16-6-3-2-4-7-16)26-27-13-12-21(30-26)28-14-23(35)29-19-9-5-8-17-18(19)15-33(25(17)37)20-10-11-22(34)31-24(20)36/h2-9,12-13,20H,10-11,14-15H2,1H3,(H,29,35)(H,27,28,30)(H,31,34,36)
InChIKeyBBLBXFIBZWEJOP-UHFFFAOYSA-N
MW499.53 g/mol
LogP2.06
Rot. Bonds7

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

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(N-methylanilino)pyrimidin-4-yl]amino]acetamide (PubChem CID 153385145) has the molecular formula C26H25N7O4 and a molecular weight of 499.53 g/mol. Its IUPAC name is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(N-methylanilino)pyrimidin-4-yl]amino]acetamide.

Molecular Properties

Compound NameN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(N-methylanilino)pyrimidin-4-yl]amino]acetamide
PubChem CID153385145
Molecular FormulaC26H25N7O4
Molecular Weight499.53 g/mol
Exact Mass499.20
IUPAC NameN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(N-methylanilino)pyrimidin-4-yl]amino]acetamide
SMILESCN(c1ccccc1)c1nccc(NCC(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)n1
InChIInChI=1S/C26H25N7O4/c1-32(16-6-3-2-4-7-16)26-27-13-12-21(30-26)28-14-23(35)29-19-9-5-8-17-18(19)15-33(25(17)37)20-10-11-22(34)31-24(20)36/h2-9,12-13,20H,10-11,14-15H2,1H3,(H,29,35)(H,27,28,30)(H,31,34,36)
InChIKeyBBLBXFIBZWEJOP-UHFFFAOYSA-N
XLogP2.06
TPSA136.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(N-methylanilino)pyrimidin-4-yl]amino]acetamide?
The IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(N-methylanilino)pyrimidin-4-yl]amino]acetamide (CID 153385145) is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(N-methylanilino)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-(N-methylanilino)pyrimidin-4-yl]amino]acetamide?
The canonical SMILES for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(N-methylanilino)pyrimidin-4-yl]amino]acetamide is CN(c1ccccc1)c1nccc(NCC(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)n1.
What is the InChIKey of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(N-methylanilino)pyrimidin-4-yl]amino]acetamide?
The InChIKey is BBLBXFIBZWEJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O4/c1-32(16-6-3-2-4-7-16)26-27-13-12-21(30-26)28-14-23(35)29-19-9-5-8-17-18(19)15-33(25(17)37)20-10-11-22(34)31-24(20)36/h2-9,12-13,20H,10-11,14-15H2,1H3,(H,29,35)(H,27,28,30)(H,31,34,36).
What are the key properties of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(N-methylanilino)pyrimidin-4-yl]amino]acetamide?
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(N-methylanilino)pyrimidin-4-yl]amino]acetamide has a molecular weight of 499.53 g/mol, XLogP of 2.06, 7 rotatable bonds, 3 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-(N-methylanilino)pyrimidin-4-yl]amino]acetamide is sourced from PubChem (CID 153385145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).