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]azepan-1-yl]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C45H52N10O6 — CID 176736898

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]azepan-1-yl]-2-(1-methyl-2,6-dioxopiperidin-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]azepan-1-yl]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 176736898) has the molecular formula C45H52N10O6 and a molecular weight of 828.98 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]azepan-1-yl]-2-(1-methyl-2,6-dioxopiperidin-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]azepan-1-yl]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 176736898
• Molecular Formula: C45H52N10O6
• Molecular Weight: 828.98 g/mol
• Exact Mass: 828.41
• 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]azepan-1-yl]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC5CCCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)N(C)C6=O)C7=O)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C45H52N10O6/c1-27-35-25-47-45(49-40(35)54(30-8-4-5-9-30)44(61)39(27)28(2)56)48-37-14-11-32(24-46-37)53-21-19-51(20-22-53)26-29-7-6-17-52(18-16-29)31-10-12-33-34(23-31)42(59)55(41(33)58)36-13-15-38(57)50(3)43(36)60/h10-12,14,23-25,29-30,36H,4-9,13,15-22,26H2,1-3H3,(H,46,47,48,49)
• InChIKey: FWNONSWXLALKIH-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 174.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.98
LogP ≤ 5	4.73
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]azepan-1-yl]-2-(1-methyl-2,6-dioxopiperidin-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]azepan-1-yl]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 176736898) 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]azepan-1-yl]-2-(1-methyl-2,6-dioxopiperidin-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]azepan-1-yl]-2-(1-methyl-2,6-dioxopiperidin-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]azepan-1-yl]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC5CCCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)N(C)C6=O)C7=O)CC5)CC4)cn3)nc2n(C2CCCC2)c1=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]azepan-1-yl]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is FWNONSWXLALKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52N10O6/c1-27-35-25-47-45(49-40(35)54(30-8-4-5-9-30)44(61)39(27)28(2)56)48-37-14-11-32(24-46-37)53-21-19-51(20-22-53)26-29-7-6-17-52(18-16-29)31-10-12-33-34(23-31)42(59)55(41(33)58)36-13-15-38(57)50(3)43(36)60/h10-12,14,23-25,29-30,36H,4-9,13,15-22,26H2,1-3H3,(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]azepan-1-yl]-2-(1-methyl-2,6-dioxopiperidin-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]azepan-1-yl]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 828.98 g/mol, XLogP of 4.73, 9 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]azepan-1-yl]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 176736898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).