N-[3-[3-amino-5-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-methylphenyl]-3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carboxamide

C29H33N7O3S — CID 146614087

About N-[3-[3-amino-5-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-methylphenyl]-3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carboxamide

N-[3-[3-amino-5-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-methylphenyl]-3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carboxamide (PubChem CID 146614087) has the molecular formula C29H33N7O3S and a molecular weight of 559.70 g/mol. Its IUPAC name is N-[3-[3-amino-5-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-methylphenyl]-3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-amino-5-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-methylphenyl]-3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carboxamide
• PubChem CID: 146614087
• Molecular Formula: C29H33N7O3S
• Molecular Weight: 559.70 g/mol
• Exact Mass: 559.24
• IUPAC Name: N-[3-[3-amino-5-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-methylphenyl]-3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carboxamide
• SMILES: CNC1(C)CCN(c2cnc(Sc3cccc(NC(=O)C4=C(O)CN(c5ccccc5)C4=O)c3C)c(N)n2)CC1
• InChI: InChI=1S/C29H33N7O3S/c1-18-20(33-26(38)24-21(37)17-36(28(24)39)19-8-5-4-6-9-19)10-7-11-22(18)40-27-25(30)34-23(16-32-27)35-14-12-29(2,31-3)13-15-35/h4-11,16,31,37H,12-15,17H2,1-3H3,(H2,30,34)(H,33,38)
• InChIKey: MLQGPFDNJALMNY-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 136.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.70
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-amino-5-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-methylphenyl]-3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carboxamide?

The IUPAC name of N-[3-[3-amino-5-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-methylphenyl]-3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carboxamide (CID 146614087) is N-[3-[3-amino-5-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-methylphenyl]-3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carboxamide.

What is the SMILES notation for N-[3-[3-amino-5-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-methylphenyl]-3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carboxamide?

The canonical SMILES for N-[3-[3-amino-5-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-methylphenyl]-3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carboxamide is CNC1(C)CCN(c2cnc(Sc3cccc(NC(=O)C4=C(O)CN(c5ccccc5)C4=O)c3C)c(N)n2)CC1.

What is the InChIKey of N-[3-[3-amino-5-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-methylphenyl]-3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carboxamide?

The InChIKey is MLQGPFDNJALMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O3S/c1-18-20(33-26(38)24-21(37)17-36(28(24)39)19-8-5-4-6-9-19)10-7-11-22(18)40-27-25(30)34-23(16-32-27)35-14-12-29(2,31-3)13-15-35/h4-11,16,31,37H,12-15,17H2,1-3H3,(H2,30,34)(H,33,38).

What are the key properties of N-[3-[3-amino-5-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-methylphenyl]-3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carboxamide?

N-[3-[3-amino-5-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-methylphenyl]-3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carboxamide has a molecular weight of 559.70 g/mol, XLogP of 3.89, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-amino-5-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-methylphenyl]-3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carboxamide is sourced from PubChem (CID 146614087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).