2-[[2-(2,5-dimethoxyphenyl)pyrimidin-4-yl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide

C27H26N6O6 — CID 153385139

IUPAC2-[[2-(2,5-dimethoxyphenyl)pyrimidin-4-yl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide
SMILESCOc1ccc(OC)c(-c2nccc(NCC(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)n2)c1
InChIInChI=1S/C27H26N6O6/c1-38-15-6-8-21(39-2)17(12-15)25-28-11-10-22(31-25)29-13-24(35)30-19-5-3-4-16-18(19)14-33(27(16)37)20-7-9-23(34)32-26(20)36/h3-6,8,10-12,20H,7,9,13-14H2,1-2H3,(H,30,35)(H,28,29,31)(H,32,34,36)
InChIKeyXTBGZJDQIGZMSI-UHFFFAOYSA-N
MW530.54 g/mol
LogP1.97
Rot. Bonds8

About 2-[[2-(2,5-dimethoxyphenyl)pyrimidin-4-yl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide

2-[[2-(2,5-dimethoxyphenyl)pyrimidin-4-yl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide (PubChem CID 153385139) has the molecular formula C27H26N6O6 and a molecular weight of 530.54 g/mol. Its IUPAC name is 2-[[2-(2,5-dimethoxyphenyl)pyrimidin-4-yl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide.

Molecular Properties

Compound Name2-[[2-(2,5-dimethoxyphenyl)pyrimidin-4-yl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide
PubChem CID153385139
Molecular FormulaC27H26N6O6
Molecular Weight530.54 g/mol
Exact Mass530.19
IUPAC Name2-[[2-(2,5-dimethoxyphenyl)pyrimidin-4-yl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide
SMILESCOc1ccc(OC)c(-c2nccc(NCC(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)n2)c1
InChIInChI=1S/C27H26N6O6/c1-38-15-6-8-21(39-2)17(12-15)25-28-11-10-22(31-25)29-13-24(35)30-19-5-3-4-16-18(19)14-33(27(16)37)20-7-9-23(34)32-26(20)36/h3-6,8,10-12,20H,7,9,13-14H2,1-2H3,(H,30,35)(H,28,29,31)(H,32,34,36)
InChIKeyXTBGZJDQIGZMSI-UHFFFAOYSA-N
XLogP1.97
TPSA151.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.54
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[2-(2,5-dimethoxyphenyl)pyrimidin-4-yl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,5-dimethoxyphenyl)pyrimidin-4-yl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide?
The IUPAC name of 2-[[2-(2,5-dimethoxyphenyl)pyrimidin-4-yl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide (CID 153385139) is 2-[[2-(2,5-dimethoxyphenyl)pyrimidin-4-yl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide.
What is the SMILES notation for 2-[[2-(2,5-dimethoxyphenyl)pyrimidin-4-yl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide?
The canonical SMILES for 2-[[2-(2,5-dimethoxyphenyl)pyrimidin-4-yl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide is COc1ccc(OC)c(-c2nccc(NCC(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)n2)c1.
What is the InChIKey of 2-[[2-(2,5-dimethoxyphenyl)pyrimidin-4-yl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide?
The InChIKey is XTBGZJDQIGZMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O6/c1-38-15-6-8-21(39-2)17(12-15)25-28-11-10-22(31-25)29-13-24(35)30-19-5-3-4-16-18(19)14-33(27(16)37)20-7-9-23(34)32-26(20)36/h3-6,8,10-12,20H,7,9,13-14H2,1-2H3,(H,30,35)(H,28,29,31)(H,32,34,36).
What are the key properties of 2-[[2-(2,5-dimethoxyphenyl)pyrimidin-4-yl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide?
2-[[2-(2,5-dimethoxyphenyl)pyrimidin-4-yl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide has a molecular weight of 530.54 g/mol, XLogP of 1.97, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,5-dimethoxyphenyl)pyrimidin-4-yl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide is sourced from PubChem (CID 153385139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).