N-[4-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]butyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide

C45H51N11O9 — CID 166642460

About N-[4-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]butyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide

N-[4-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]butyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide (PubChem CID 166642460) has the molecular formula C45H51N11O9 and a molecular weight of 889.97 g/mol. Its IUPAC name is N-[4-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]butyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide.

Molecular Properties

• Compound Name: N-[4-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]butyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
• PubChem CID: 166642460
• Molecular Formula: C45H51N11O9
• Molecular Weight: 889.97 g/mol
• Exact Mass: 889.39
• IUPAC Name: N-[4-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]butyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
• SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)CNCCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C45H51N11O9/c1-26-31-23-49-45(52-40(31)55(28-8-3-4-9-28)43(63)38(26)27(2)57)50-34-14-12-29(22-48-34)53-18-20-54(21-19-53)37(60)24-46-16-5-6-17-47-36(59)25-65-33-11-7-10-30-39(33)44(64)56(42(30)62)32-13-15-35(58)51-41(32)61/h7,10-12,14,22-23,28,32,46H,3-6,8-9,13,15-21,24-25H2,1-2H3,(H,47,59)(H,51,58,61)(H,48,49,50,52)
• InChIKey: JNYCZFGLJGFFEL-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 247.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.97
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]butyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?

The IUPAC name of N-[4-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]butyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide (CID 166642460) is N-[4-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]butyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide.

What is the SMILES notation for N-[4-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]butyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?

The canonical SMILES for N-[4-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]butyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)CNCCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O.

What is the InChIKey of N-[4-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]butyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?

The InChIKey is JNYCZFGLJGFFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51N11O9/c1-26-31-23-49-45(52-40(31)55(28-8-3-4-9-28)43(63)38(26)27(2)57)50-34-14-12-29(22-48-34)53-18-20-54(21-19-53)37(60)24-46-16-5-6-17-47-36(59)25-65-33-11-7-10-30-39(33)44(64)56(42(30)62)32-13-15-35(58)51-41(32)61/h7,10-12,14,22-23,28,32,46H,3-6,8-9,13,15-21,24-25H2,1-2H3,(H,47,59)(H,51,58,61)(H,48,49,50,52).

What are the key properties of N-[4-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]butyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?

N-[4-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]butyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide has a molecular weight of 889.97 g/mol, XLogP of 2.17, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]butyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide is sourced from PubChem (CID 166642460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).