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]-3,3-difluoropiperidin-1-yl]-2-(2,6-dioxoheptan-3-yl)isoindole-1,3-dione;propane

C48H59F2N9O6 — CID 167509360

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]-3,3-difluoropiperidin-1-yl]-2-(2,6-dioxoheptan-3-yl)isoindole-1,3-dione;propane

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]-3,3-difluoropiperidin-1-yl]-2-(2,6-dioxoheptan-3-yl)isoindole-1,3-dione;propane (PubChem CID 167509360) has the molecular formula C48H59F2N9O6 and a molecular weight of 896.05 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]-3,3-difluoropiperidin-1-yl]-2-(2,6-dioxoheptan-3-yl)isoindole-1,3-dione;propane.

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]-3,3-difluoropiperidin-1-yl]-2-(2,6-dioxoheptan-3-yl)isoindole-1,3-dione;propane
• PubChem CID: 167509360
• Molecular Formula: C48H59F2N9O6
• Molecular Weight: 896.05 g/mol
• Exact Mass: 895.46
• 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]-3,3-difluoropiperidin-1-yl]-2-(2,6-dioxoheptan-3-yl)isoindole-1,3-dione;propane
• 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)C(F)(F)C3)cc2C1=O.CCC
• InChI: InChI=1S/C45H51F2N9O6.C3H8/c1-26(57)9-13-37(28(3)58)56-41(60)34-12-10-32(21-35(34)42(56)61)54-16-15-30(45(46,47)25-54)24-52-17-19-53(20-18-52)33-11-14-38(48-22-33)50-44-49-23-36-27(2)39(29(4)59)43(62)55(40(36)51-44)31-7-5-6-8-31;1-3-2/h10-12,14,21-23,30-31,37H,5-9,13,15-20,24-25H2,1-4H3,(H,48,49,50,51);3H2,1-2H3
• InChIKey: GFAAREUWSHOSIF-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 171.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.05
LogP ≤ 5	7.18
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]-3,3-difluoropiperidin-1-yl]-2-(2,6-dioxoheptan-3-yl)isoindole-1,3-dione;propane?

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]-3,3-difluoropiperidin-1-yl]-2-(2,6-dioxoheptan-3-yl)isoindole-1,3-dione;propane (CID 167509360) 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]-3,3-difluoropiperidin-1-yl]-2-(2,6-dioxoheptan-3-yl)isoindole-1,3-dione;propane.

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]-3,3-difluoropiperidin-1-yl]-2-(2,6-dioxoheptan-3-yl)isoindole-1,3-dione;propane?

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]-3,3-difluoropiperidin-1-yl]-2-(2,6-dioxoheptan-3-yl)isoindole-1,3-dione;propane 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)C(F)(F)C3)cc2C1=O.CCC.

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]-3,3-difluoropiperidin-1-yl]-2-(2,6-dioxoheptan-3-yl)isoindole-1,3-dione;propane?

The InChIKey is GFAAREUWSHOSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51F2N9O6.C3H8/c1-26(57)9-13-37(28(3)58)56-41(60)34-12-10-32(21-35(34)42(56)61)54-16-15-30(45(46,47)25-54)24-52-17-19-53(20-18-52)33-11-14-38(48-22-33)50-44-49-23-36-27(2)39(29(4)59)43(62)55(40(36)51-44)31-7-5-6-8-31;1-3-2/h10-12,14,21-23,30-31,37H,5-9,13,15-20,24-25H2,1-4H3,(H,48,49,50,51);3H2,1-2H3.

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]-3,3-difluoropiperidin-1-yl]-2-(2,6-dioxoheptan-3-yl)isoindole-1,3-dione;propane?

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]-3,3-difluoropiperidin-1-yl]-2-(2,6-dioxoheptan-3-yl)isoindole-1,3-dione;propane has a molecular weight of 896.05 g/mol, XLogP of 7.18, 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]-3,3-difluoropiperidin-1-yl]-2-(2,6-dioxoheptan-3-yl)isoindole-1,3-dione;propane is sourced from PubChem (CID 167509360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).