5-[1-[1-[5-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridine-2-carboxamide

C51H54N12O5S — CID 172513985

About 5-[1-[1-[5-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridine-2-carboxamide

5-[1-[1-[5-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridine-2-carboxamide (PubChem CID 172513985) has the molecular formula C51H54N12O5S and a molecular weight of 947.14 g/mol. Its IUPAC name is 5-[1-[1-[5-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[1-[1-[5-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridine-2-carboxamide
• PubChem CID: 172513985
• Molecular Formula: C51H54N12O5S
• Molecular Weight: 947.14 g/mol
• Exact Mass: 946.41
• IUPAC Name: 5-[1-[1-[5-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridine-2-carboxamide
• SMILES: CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)c4ccc(N5CCC(N6CC=C(c7ccc(C(=O)Nc8ccc9c(c8)CN(C8CCC(=O)NC8=O)C9=O)nc7)CC6)CC5)nc4)c3)cn2)CC1
• InChI: InChI=1S/C51H54N12O5S/c1-51(52)17-23-62(24-18-51)44-29-56-46(30-55-44)69-39-4-2-3-36(26-39)57-47(65)34-6-11-43(54-28-34)61-21-15-38(16-22-61)60-19-13-32(14-20-60)33-5-9-41(53-27-33)48(66)58-37-7-8-40-35(25-37)31-63(50(40)68)42-10-12-45(64)59-49(42)67/h2-9,11,13,25-30,38,42H,10,12,14-24,31,52H2,1H3,(H,57,65)(H,58,66)(H,59,64,67)
• InChIKey: CDUCMKULOXOOAI-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 211.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.14
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	4
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-[1-[1-[5-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridine-2-carboxamide?

The IUPAC name of 5-[1-[1-[5-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridine-2-carboxamide (CID 172513985) is 5-[1-[1-[5-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridine-2-carboxamide.

What is the SMILES notation for 5-[1-[1-[5-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridine-2-carboxamide?

The canonical SMILES for 5-[1-[1-[5-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridine-2-carboxamide is CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)c4ccc(N5CCC(N6CC=C(c7ccc(C(=O)Nc8ccc9c(c8)CN(C8CCC(=O)NC8=O)C9=O)nc7)CC6)CC5)nc4)c3)cn2)CC1.

What is the InChIKey of 5-[1-[1-[5-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridine-2-carboxamide?

The InChIKey is CDUCMKULOXOOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H54N12O5S/c1-51(52)17-23-62(24-18-51)44-29-56-46(30-55-44)69-39-4-2-3-36(26-39)57-47(65)34-6-11-43(54-28-34)61-21-15-38(16-22-61)60-19-13-32(14-20-60)33-5-9-41(53-27-33)48(66)58-37-7-8-40-35(25-37)31-63(50(40)68)42-10-12-45(64)59-49(42)67/h2-9,11,13,25-30,38,42H,10,12,14-24,31,52H2,1H3,(H,57,65)(H,58,66)(H,59,64,67).

What are the key properties of 5-[1-[1-[5-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridine-2-carboxamide?

5-[1-[1-[5-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridine-2-carboxamide has a molecular weight of 947.14 g/mol, XLogP of 5.76, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[1-[5-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridine-2-carboxamide is sourced from PubChem (CID 172513985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).