N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]-4-methoxyphenyl]acetamide

C44H44N10O6 — CID 164853397

About N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]-4-methoxyphenyl]acetamide

N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]-4-methoxyphenyl]acetamide (PubChem CID 164853397) has the molecular formula C44H44N10O6 and a molecular weight of 808.90 g/mol. Its IUPAC name is N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]-4-methoxyphenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]-4-methoxyphenyl]acetamide
• PubChem CID: 164853397
• Molecular Formula: C44H44N10O6
• Molecular Weight: 808.90 g/mol
• Exact Mass: 808.34
• IUPAC Name: N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]-4-methoxyphenyl]acetamide
• SMILES: COc1cc(N2CCN(C3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)c(NC(C)=O)cc1Nc1nccc(-c2cn(C3CC3)c3ccccc23)n1
• InChI: InChI=1S/C44H44N10O6/c1-25(55)46-34-20-35(48-44-45-14-13-33(47-44)32-24-53(26-7-8-26)36-6-4-3-5-29(32)36)39(60-2)21-38(34)51-17-15-50(16-18-51)28-22-52(23-28)27-9-10-30-31(19-27)43(59)54(42(30)58)37-11-12-40(56)49-41(37)57/h3-6,9-10,13-14,19-21,24,26,28,37H,7-8,11-12,15-18,22-23H2,1-2H3,(H,46,55)(H,45,47,48)(H,49,56,57)
• InChIKey: LXYFYFLAJCOPCY-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 174.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.90
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]-4-methoxyphenyl]acetamide?

The IUPAC name of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]-4-methoxyphenyl]acetamide (CID 164853397) is N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]-4-methoxyphenyl]acetamide.

What is the SMILES notation for N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]-4-methoxyphenyl]acetamide?

The canonical SMILES for N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]-4-methoxyphenyl]acetamide is COc1cc(N2CCN(C3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)c(NC(C)=O)cc1Nc1nccc(-c2cn(C3CC3)c3ccccc23)n1.

What is the InChIKey of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]-4-methoxyphenyl]acetamide?

The InChIKey is LXYFYFLAJCOPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N10O6/c1-25(55)46-34-20-35(48-44-45-14-13-33(47-44)32-24-53(26-7-8-26)36-6-4-3-5-29(32)36)39(60-2)21-38(34)51-17-15-50(16-18-51)28-22-52(23-28)27-9-10-30-31(19-27)43(59)54(42(30)58)37-11-12-40(56)49-41(37)57/h3-6,9-10,13-14,19-21,24,26,28,37H,7-8,11-12,15-18,22-23H2,1-2H3,(H,46,55)(H,45,47,48)(H,49,56,57).

What are the key properties of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]-4-methoxyphenyl]acetamide?

N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]-4-methoxyphenyl]acetamide has a molecular weight of 808.90 g/mol, XLogP of 4.56, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]-4-methoxyphenyl]acetamide is sourced from PubChem (CID 164853397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).