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

C51H57N13O5S — CID 172514096

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

N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-5-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyridine-2-carboxamide (PubChem CID 172514096) has the molecular formula C51H57N13O5S and a molecular weight of 964.17 g/mol. Its IUPAC name is N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-5-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-5-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyridine-2-carboxamide
• PubChem CID: 172514096
• Molecular Formula: C51H57N13O5S
• Molecular Weight: 964.17 g/mol
• Exact Mass: 963.43
• IUPAC Name: N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-5-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyridine-2-carboxamide
• SMILES: CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)c4ccc(N5CCC(N6CCN(c7ccc(C(=O)NCc8ccc9c(c8)CN(C8CCC(=O)NC8=O)C9=O)nc7)CC6)CC5)cn4)c3)cn2)CC1
• InChI: InChI=1S/C51H57N13O5S/c1-51(52)15-19-63(20-16-51)44-30-56-46(31-55-44)70-39-4-2-3-35(26-39)58-48(67)42-10-7-37(28-54-42)60-17-13-36(14-18-60)61-21-23-62(24-22-61)38-6-9-41(53-29-38)47(66)57-27-33-5-8-40-34(25-33)32-64(50(40)69)43-11-12-45(65)59-49(43)68/h2-10,25-26,28-31,36,43H,11-24,27,32,52H2,1H3,(H,57,66)(H,58,67)(H,59,65,68)
• InChIKey: JAQADMUGWYPAIN-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 215.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	964.17
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-5-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyridine-2-carboxamide?

The IUPAC name of N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-5-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyridine-2-carboxamide (CID 172514096) is N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-5-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyridine-2-carboxamide.

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

The canonical SMILES for N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-5-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyridine-2-carboxamide is CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)c4ccc(N5CCC(N6CCN(c7ccc(C(=O)NCc8ccc9c(c8)CN(C8CCC(=O)NC8=O)C9=O)nc7)CC6)CC5)cn4)c3)cn2)CC1.

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

The InChIKey is JAQADMUGWYPAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H57N13O5S/c1-51(52)15-19-63(20-16-51)44-30-56-46(31-55-44)70-39-4-2-3-35(26-39)58-48(67)42-10-7-37(28-54-42)60-17-13-36(14-18-60)61-21-23-62(24-22-61)38-6-9-41(53-29-38)47(66)57-27-33-5-8-40-34(25-33)32-64(50(40)69)43-11-12-45(65)59-49(43)68/h2-10,25-26,28-31,36,43H,11-24,27,32,52H2,1H3,(H,57,66)(H,58,67)(H,59,65,68).

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

N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-5-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyridine-2-carboxamide has a molecular weight of 964.17 g/mol, XLogP of 4.47, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-5-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 172514096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).