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

C41H43N9O8S — CID 153351689

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

4-[2-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 153351689) has the molecular formula C41H43N9O8S and a molecular weight of 821.92 g/mol. Its IUPAC name is 4-[2-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[2-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 153351689
• Molecular Formula: C41H43N9O8S
• Molecular Weight: 821.92 g/mol
• Exact Mass: 821.30
• IUPAC Name: 4-[2-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)COCCSc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C41H43N9O8S/c1-23-28-21-43-41(46-36(28)49(25-6-3-4-7-25)39(56)34(23)24(2)51)44-31-12-10-26(20-42-31)47-14-16-48(17-15-47)33(53)22-58-18-19-59-30-9-5-8-27-35(30)40(57)50(38(27)55)29-11-13-32(52)45-37(29)54/h5,8-10,12,20-21,25,29H,3-4,6-7,11,13-19,22H2,1-2H3,(H,45,52,54)(H,42,43,44,46)
• InChIKey: ZXGPDTGMFFNRMW-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 206.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.92
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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

The IUPAC name of 4-[2-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 153351689) is 4-[2-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 4-[2-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)COCCSc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O.

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

The InChIKey is ZXGPDTGMFFNRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N9O8S/c1-23-28-21-43-41(46-36(28)49(25-6-3-4-7-25)39(56)34(23)24(2)51)44-31-12-10-26(20-42-31)47-14-16-48(17-15-47)33(53)22-58-18-19-59-30-9-5-8-27-35(30)40(57)50(38(27)55)29-11-13-32(52)45-37(29)54/h5,8-10,12,20-21,25,29H,3-4,6-7,11,13-19,22H2,1-2H3,(H,45,52,54)(H,42,43,44,46).

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

4-[2-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 821.92 g/mol, XLogP of 3.41, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 153351689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).