5-[3-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

C43H46FN9O7S — CID 164556980

About 5-[3-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

5-[3-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (PubChem CID 164556980) has the molecular formula C43H46FN9O7S and a molecular weight of 851.96 g/mol. Its IUPAC name is 5-[3-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[3-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• PubChem CID: 164556980
• Molecular Formula: C43H46FN9O7S
• Molecular Weight: 851.96 g/mol
• Exact Mass: 851.32
• IUPAC Name: 5-[3-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cc(F)c(N4C5CCC4CN(Cc4cccc(S(=O)(=O)N6CCC(Nc7ncc8ccc(=O)n(C9CCCC9)c8n7)CC6)c4)C5)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C43H46FN9O7S/c44-34-19-32-33(42(58)53(41(32)57)35-11-12-37(54)47-40(35)56)20-36(34)51-29-9-10-30(51)24-49(23-29)22-25-4-3-7-31(18-25)61(59,60)50-16-14-27(15-17-50)46-43-45-21-26-8-13-38(55)52(39(26)48-43)28-5-1-2-6-28/h3-4,7-8,13,18-21,27-30,35H,1-2,5-6,9-12,14-17,22-24H2,(H,45,46,48)(H,47,54,56)
• InChIKey: HIVBLMMLNGZBRM-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 187.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.96
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
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 5-[3-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The IUPAC name of 5-[3-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (CID 164556980) is 5-[3-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

What is the SMILES notation for 5-[3-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The canonical SMILES for 5-[3-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is O=C1CCC(N2C(=O)c3cc(F)c(N4C5CCC4CN(Cc4cccc(S(=O)(=O)N6CCC(Nc7ncc8ccc(=O)n(C9CCCC9)c8n7)CC6)c4)C5)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-[3-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The InChIKey is HIVBLMMLNGZBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46FN9O7S/c44-34-19-32-33(42(58)53(41(32)57)35-11-12-37(54)47-40(35)56)20-36(34)51-29-9-10-30(51)24-49(23-29)22-25-4-3-7-31(18-25)61(59,60)50-16-14-27(15-17-50)46-43-45-21-26-8-13-38(55)52(39(26)48-43)28-5-1-2-6-28/h3-4,7-8,13,18-21,27-30,35H,1-2,5-6,9-12,14-17,22-24H2,(H,45,46,48)(H,47,54,56).

What are the key properties of 5-[3-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

5-[3-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione has a molecular weight of 851.96 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is sourced from PubChem (CID 164556980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).