2-[4-[1-[4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethanol

C32H40N8O2 — CID 155756411

About 2-[4-[1-[4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethanol

2-[4-[1-[4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethanol (PubChem CID 155756411) has the molecular formula C32H40N8O2 and a molecular weight of 568.73 g/mol. Its IUPAC name is 2-[4-[1-[4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[1-[4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethanol
• PubChem CID: 155756411
• Molecular Formula: C32H40N8O2
• Molecular Weight: 568.73 g/mol
• Exact Mass: 568.33
• IUPAC Name: 2-[4-[1-[4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethanol
• SMILES: OCCN1CCN(C2CCN(c3ccc(Nc4nc(N5OCC[C@H]5c5ccccc5)c5cc[nH]c5n4)cc3)CC2)CC1
• InChI: InChI=1S/C32H40N8O2/c41-22-21-37-17-19-39(20-18-37)27-11-15-38(16-12-27)26-8-6-25(7-9-26)34-32-35-30-28(10-14-33-30)31(36-32)40-29(13-23-42-40)24-4-2-1-3-5-24/h1-10,14,27,29,41H,11-13,15-23H2,(H2,33,34,35,36)/t29-/m0/s1
• InChIKey: HWNUGEZTXDRVDW-LJAQVGFWSA-N
• XLogP: 4.16
• TPSA: 96.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.73
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethanol?

The IUPAC name of 2-[4-[1-[4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethanol (CID 155756411) is 2-[4-[1-[4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethanol.

What is the SMILES notation for 2-[4-[1-[4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethanol?

The canonical SMILES for 2-[4-[1-[4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethanol is OCCN1CCN(C2CCN(c3ccc(Nc4nc(N5OCC[C@H]5c5ccccc5)c5cc[nH]c5n4)cc3)CC2)CC1.

What is the InChIKey of 2-[4-[1-[4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethanol?

The InChIKey is HWNUGEZTXDRVDW-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H40N8O2/c41-22-21-37-17-19-39(20-18-37)27-11-15-38(16-12-27)26-8-6-25(7-9-26)34-32-35-30-28(10-14-33-30)31(36-32)40-29(13-23-42-40)24-4-2-1-3-5-24/h1-10,14,27,29,41H,11-13,15-23H2,(H2,33,34,35,36)/t29-/m0/s1.

What are the key properties of 2-[4-[1-[4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethanol?

2-[4-[1-[4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethanol has a molecular weight of 568.73 g/mol, XLogP of 4.16, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 155756411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).