6-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanamide

C40H44N10O6 — CID 170695286

About 6-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanamide

6-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanamide (PubChem CID 170695286) has the molecular formula C40H44N10O6 and a molecular weight of 760.86 g/mol. Its IUPAC name is 6-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanamide.

Molecular Properties

• Compound Name: 6-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanamide
• PubChem CID: 170695286
• Molecular Formula: C40H44N10O6
• Molecular Weight: 760.86 g/mol
• Exact Mass: 760.34
• IUPAC Name: 6-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanamide
• SMILES: O=C1CCC(N2C(=O)c3cccc(NC(=O)CCCCCN4CCN(c5ccc(Nc6ncc7ncc(=O)n(C8CCCC8)c7n6)cc5)CC4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C40H44N10O6/c51-32(44-29-10-6-9-28-35(29)39(56)50(38(28)55)31-16-17-33(52)45-37(31)54)11-2-1-5-18-47-19-21-48(22-20-47)26-14-12-25(13-15-26)43-40-42-23-30-36(46-40)49(34(53)24-41-30)27-7-3-4-8-27/h6,9-10,12-15,23-24,27,31H,1-5,7-8,11,16-22H2,(H,44,51)(H,42,43,46)(H,45,52,54)
• InChIKey: HDKHIHXXGKCSBP-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 191.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.86
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanamide?

The IUPAC name of 6-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanamide (CID 170695286) is 6-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanamide.

What is the SMILES notation for 6-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanamide?

The canonical SMILES for 6-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanamide is O=C1CCC(N2C(=O)c3cccc(NC(=O)CCCCCN4CCN(c5ccc(Nc6ncc7ncc(=O)n(C8CCCC8)c7n6)cc5)CC4)c3C2=O)C(=O)N1.

What is the InChIKey of 6-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanamide?

The InChIKey is HDKHIHXXGKCSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N10O6/c51-32(44-29-10-6-9-28-35(29)39(56)50(38(28)55)31-16-17-33(52)45-37(31)54)11-2-1-5-18-47-19-21-48(22-20-47)26-14-12-25(13-15-26)43-40-42-23-30-36(46-40)49(34(53)24-41-30)27-7-3-4-8-27/h6,9-10,12-15,23-24,27,31H,1-5,7-8,11,16-22H2,(H,44,51)(H,42,43,46)(H,45,52,54).

What are the key properties of 6-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanamide?

6-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanamide has a molecular weight of 760.86 g/mol, XLogP of 3.77, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanamide is sourced from PubChem (CID 170695286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).