(3S)-N-[3-[2-[2-[(6-methoxy-2-methyl-3-oxo-1H-isoindol-5-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide

C32H28N6O4 — CID 162443887

About (3S)-N-[3-[2-[2-[(6-methoxy-2-methyl-3-oxo-1H-isoindol-5-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide

(3S)-N-[3-[2-[2-[(6-methoxy-2-methyl-3-oxo-1H-isoindol-5-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide (PubChem CID 162443887) has the molecular formula C32H28N6O4 and a molecular weight of 560.61 g/mol. Its IUPAC name is (3S)-N-[3-[2-[2-[(6-methoxy-2-methyl-3-oxo-1H-isoindol-5-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[3-[2-[2-[(6-methoxy-2-methyl-3-oxo-1H-isoindol-5-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide
• PubChem CID: 162443887
• Molecular Formula: C32H28N6O4
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.22
• IUPAC Name: (3S)-N-[3-[2-[2-[(6-methoxy-2-methyl-3-oxo-1H-isoindol-5-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide
• SMILES: COc1cc2c(cc1Nc1ncc(C#Cc3cccc(NC(=O)N4OCC[C@H]4c4ccccc4)c3)cn1)C(=O)N(C)C2
• InChI: InChI=1S/C32H28N6O4/c1-37-20-24-16-29(41-2)27(17-26(24)30(37)39)36-31-33-18-22(19-34-31)12-11-21-7-6-10-25(15-21)35-32(40)38-28(13-14-42-38)23-8-4-3-5-9-23/h3-10,15-19,28H,13-14,20H2,1-2H3,(H,35,40)(H,33,34,36)/t28-/m0/s1
• InChIKey: OHVXKSWZGZCPCR-NDEPHWFRSA-N
• XLogP: 5.12
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[2-[2-[(6-methoxy-2-methyl-3-oxo-1H-isoindol-5-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide?

The IUPAC name of (3S)-N-[3-[2-[2-[(6-methoxy-2-methyl-3-oxo-1H-isoindol-5-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide (CID 162443887) is (3S)-N-[3-[2-[2-[(6-methoxy-2-methyl-3-oxo-1H-isoindol-5-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide.

What is the SMILES notation for (3S)-N-[3-[2-[2-[(6-methoxy-2-methyl-3-oxo-1H-isoindol-5-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide?

The canonical SMILES for (3S)-N-[3-[2-[2-[(6-methoxy-2-methyl-3-oxo-1H-isoindol-5-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide is COc1cc2c(cc1Nc1ncc(C#Cc3cccc(NC(=O)N4OCC[C@H]4c4ccccc4)c3)cn1)C(=O)N(C)C2.

What is the InChIKey of (3S)-N-[3-[2-[2-[(6-methoxy-2-methyl-3-oxo-1H-isoindol-5-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide?

The InChIKey is OHVXKSWZGZCPCR-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H28N6O4/c1-37-20-24-16-29(41-2)27(17-26(24)30(37)39)36-31-33-18-22(19-34-31)12-11-21-7-6-10-25(15-21)35-32(40)38-28(13-14-42-38)23-8-4-3-5-9-23/h3-10,15-19,28H,13-14,20H2,1-2H3,(H,35,40)(H,33,34,36)/t28-/m0/s1.

What are the key properties of (3S)-N-[3-[2-[2-[(6-methoxy-2-methyl-3-oxo-1H-isoindol-5-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide?

(3S)-N-[3-[2-[2-[(6-methoxy-2-methyl-3-oxo-1H-isoindol-5-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide has a molecular weight of 560.61 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[3-[2-[2-[(6-methoxy-2-methyl-3-oxo-1H-isoindol-5-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide is sourced from PubChem (CID 162443887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).