5-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxoheptan-3-yl)isoindole-1,3-dione

C45H53N9O6 — CID 167509351

About 5-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxoheptan-3-yl)isoindole-1,3-dione

5-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxoheptan-3-yl)isoindole-1,3-dione (PubChem CID 167509351) has the molecular formula C45H53N9O6 and a molecular weight of 815.98 g/mol. Its IUPAC name is 5-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxoheptan-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxoheptan-3-yl)isoindole-1,3-dione
• PubChem CID: 167509351
• Molecular Formula: C45H53N9O6
• Molecular Weight: 815.98 g/mol
• Exact Mass: 815.41
• IUPAC Name: 5-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxoheptan-3-yl)isoindole-1,3-dione
• SMILES: CC(=O)CCC(C(C)=O)N1C(=O)c2ccc(N3CCC(CN4CCN(c5ccc(Nc6ncc7c(C)c(C(C)=O)c(=O)n(C8CCCC8)c7n6)nc5)CC4)CC3)cc2C1=O
• InChI: InChI=1S/C45H53N9O6/c1-27(55)9-13-38(29(3)56)54-42(58)35-12-10-33(23-36(35)43(54)59)51-17-15-31(16-18-51)26-50-19-21-52(22-20-50)34-11-14-39(46-24-34)48-45-47-25-37-28(2)40(30(4)57)44(60)53(41(37)49-45)32-7-5-6-8-32/h10-12,14,23-25,31-32,38H,5-9,13,15-22,26H2,1-4H3,(H,46,47,48,49)
• InChIKey: XAIYUXKSWIDDDO-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 171.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.98
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxoheptan-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxoheptan-3-yl)isoindole-1,3-dione (CID 167509351) is 5-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxoheptan-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxoheptan-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxoheptan-3-yl)isoindole-1,3-dione is CC(=O)CCC(C(C)=O)N1C(=O)c2ccc(N3CCC(CN4CCN(c5ccc(Nc6ncc7c(C)c(C(C)=O)c(=O)n(C8CCCC8)c7n6)nc5)CC4)CC3)cc2C1=O.

What is the InChIKey of 5-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxoheptan-3-yl)isoindole-1,3-dione?

The InChIKey is XAIYUXKSWIDDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53N9O6/c1-27(55)9-13-38(29(3)56)54-42(58)35-12-10-33(23-36(35)43(54)59)51-17-15-31(16-18-51)26-50-19-21-52(22-20-50)34-11-14-39(46-24-34)48-45-47-25-37-28(2)40(30(4)57)44(60)53(41(37)49-45)32-7-5-6-8-32/h10-12,14,23-25,31-32,38H,5-9,13,15-22,26H2,1-4H3,(H,46,47,48,49).

What are the key properties of 5-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxoheptan-3-yl)isoindole-1,3-dione?

5-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxoheptan-3-yl)isoindole-1,3-dione has a molecular weight of 815.98 g/mol, XLogP of 5.52, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxoheptan-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167509351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).