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]pyrimidine-2-carboxamide

C50H56N14O5S — CID 172514135

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]pyrimidine-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]pyrimidine-2-carboxamide (PubChem CID 172514135) has the molecular formula C50H56N14O5S and a molecular weight of 965.16 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]pyrimidine-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]pyrimidine-2-carboxamide
• PubChem CID: 172514135
• Molecular Formula: C50H56N14O5S
• Molecular Weight: 965.16 g/mol
• Exact Mass: 964.43
• 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]pyrimidine-2-carboxamide
• SMILES: CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)c4ncc(N5CCC(N6CCN(c7ccc(C(=O)NCc8ccc9c(c8)CN(C8CCC(=O)NC8=O)C9=O)nc7)CC6)CC5)cn4)c3)cn2)CC1
• InChI: InChI=1S/C50H56N14O5S/c1-50(51)13-17-63(18-14-50)42-29-54-44(30-53-42)70-38-4-2-3-34(24-38)58-48(68)45-55-27-37(28-56-45)60-15-11-35(12-16-60)61-19-21-62(22-20-61)36-6-8-40(52-26-36)46(66)57-25-32-5-7-39-33(23-32)31-64(49(39)69)41-9-10-43(65)59-47(41)67/h2-8,23-24,26-30,35,41H,9-22,25,31,51H2,1H3,(H,57,66)(H,58,68)(H,59,65,67)
• InChIKey: JYNGJZFTGWIFNB-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 228.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.16
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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]pyrimidine-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]pyrimidine-2-carboxamide (CID 172514135) 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]pyrimidine-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]pyrimidine-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]pyrimidine-2-carboxamide is CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)c4ncc(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]pyrimidine-2-carboxamide?

The InChIKey is JYNGJZFTGWIFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56N14O5S/c1-50(51)13-17-63(18-14-50)42-29-54-44(30-53-42)70-38-4-2-3-34(24-38)58-48(68)45-55-27-37(28-56-45)60-15-11-35(12-16-60)61-19-21-62(22-20-61)36-6-8-40(52-26-36)46(66)57-25-32-5-7-39-33(23-32)31-64(49(39)69)41-9-10-43(65)59-47(41)67/h2-8,23-24,26-30,35,41H,9-22,25,31,51H2,1H3,(H,57,66)(H,58,68)(H,59,65,67).

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]pyrimidine-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]pyrimidine-2-carboxamide has a molecular weight of 965.16 g/mol, XLogP of 3.86, 12 rotatable bonds, 4 hydrogen bond donors, and 16 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]pyrimidine-2-carboxamide is sourced from PubChem (CID 172514135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).