2-[4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]acetamide

C40H49FN8O6S — CID 155415199

About 2-[4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]acetamide

2-[4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]acetamide (PubChem CID 155415199) has the molecular formula C40H49FN8O6S and a molecular weight of 788.95 g/mol. Its IUPAC name is 2-[4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]acetamide
• PubChem CID: 155415199
• Molecular Formula: C40H49FN8O6S
• Molecular Weight: 788.95 g/mol
• Exact Mass: 788.35
• IUPAC Name: 2-[4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]acetamide
• SMILES: O=C(CN1CCC(SCc2nc3cc(NC4CCCC4)cc(F)c3c(=O)[nH]2)CC1)NCCCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C40H49FN8O6S/c41-28-20-25(44-24-8-3-4-9-24)21-30-36(28)38(53)46-32(45-30)23-56-26-14-18-48(19-15-26)22-34(51)43-17-6-2-1-5-16-42-29-11-7-10-27-35(29)40(55)49(39(27)54)31-12-13-33(50)47-37(31)52/h7,10-11,20-21,24,26,31,42,44H,1-6,8-9,12-19,22-23H2,(H,43,51)(H,45,46,53)(H,47,50,52)
• InChIKey: HTRNIXWEXIRUMI-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 185.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.95
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 2-[4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]acetamide?

The IUPAC name of 2-[4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]acetamide (CID 155415199) is 2-[4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]acetamide.

What is the SMILES notation for 2-[4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]acetamide?

The canonical SMILES for 2-[4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]acetamide is O=C(CN1CCC(SCc2nc3cc(NC4CCCC4)cc(F)c3c(=O)[nH]2)CC1)NCCCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 2-[4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]acetamide?

The InChIKey is HTRNIXWEXIRUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49FN8O6S/c41-28-20-25(44-24-8-3-4-9-24)21-30-36(28)38(53)46-32(45-30)23-56-26-14-18-48(19-15-26)22-34(51)43-17-6-2-1-5-16-42-29-11-7-10-27-35(29)40(55)49(39(27)54)31-12-13-33(50)47-37(31)52/h7,10-11,20-21,24,26,31,42,44H,1-6,8-9,12-19,22-23H2,(H,43,51)(H,45,46,53)(H,47,50,52).

What are the key properties of 2-[4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]acetamide?

2-[4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]acetamide has a molecular weight of 788.95 g/mol, XLogP of 4.30, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]acetamide is sourced from PubChem (CID 155415199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).