2-[[2-(2-methoxyanilino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide

C27H27N7O4 — CID 170243959

About 2-[[2-(2-methoxyanilino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide

2-[[2-(2-methoxyanilino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide (PubChem CID 170243959) has the molecular formula C27H27N7O4 and a molecular weight of 513.56 g/mol. Its IUPAC name is 2-[[2-(2-methoxyanilino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[2-(2-methoxyanilino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide
• PubChem CID: 170243959
• Molecular Formula: C27H27N7O4
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.21
• IUPAC Name: 2-[[2-(2-methoxyanilino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide
• SMILES: C=C1CCC(N2Cc3c(NC(=O)CNc4ccnc(Nc5ccccc5OC)n4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C27H27N7O4/c1-16-10-11-21(25(36)30-16)34-15-18-17(26(34)37)6-5-8-19(18)31-24(35)14-29-23-12-13-28-27(33-23)32-20-7-3-4-9-22(20)38-2/h3-9,12-13,21H,1,10-11,14-15H2,2H3,(H,30,36)(H,31,35)(H2,28,29,32,33)
• InChIKey: DNCVDWVXHDSPOQ-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 137.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methoxyanilino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide?

The IUPAC name of 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) is 2-[[2-(2-methoxyanilino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide.

What is the SMILES notation for 2-[[2-(2-methoxyanilino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide?

The canonical SMILES for 2-[[2-(2-methoxyanilino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide is C=C1CCC(N2Cc3c(NC(=O)CNc4ccnc(Nc5ccccc5OC)n4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 2-[[2-(2-methoxyanilino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide?

The InChIKey is DNCVDWVXHDSPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O4/c1-16-10-11-21(25(36)30-16)34-15-18-17(26(34)37)6-5-8-19(18)31-24(35)14-29-23-12-13-28-27(33-23)32-20-7-3-4-9-22(20)38-2/h3-9,12-13,21H,1,10-11,14-15H2,2H3,(H,30,36)(H,31,35)(H2,28,29,32,33).

What are the key properties of 2-[[2-(2-methoxyanilino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide?

2-[[2-(2-methoxyanilino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide has a molecular weight of 513.56 g/mol, XLogP of 3.03, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2-methoxyanilino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide is sourced from PubChem (CID 170243959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).