3-[2-[[(1S)-1-[5-[2-[2-[2-[2-[[6-[(1S)-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C39H50N10O9 — CID 167171470

About 3-[2-[[(1S)-1-[5-[2-[2-[2-[2-[[6-[(1S)-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

3-[2-[[(1S)-1-[5-[2-[2-[2-[2-[[6-[(1S)-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 167171470) has the molecular formula C39H50N10O9 and a molecular weight of 802.89 g/mol. Its IUPAC name is 3-[2-[[(1S)-1-[5-[2-[2-[2-[2-[[6-[(1S)-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[2-[[(1S)-1-[5-[2-[2-[2-[2-[[6-[(1S)-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
• PubChem CID: 167171470
• Molecular Formula: C39H50N10O9
• Molecular Weight: 802.89 g/mol
• Exact Mass: 802.38
• IUPAC Name: 3-[2-[[(1S)-1-[5-[2-[2-[2-[2-[[6-[(1S)-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
• SMILES: CC(C)C1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(OCCOCCOCCOCCOc3ccc([C@H](C)Nc4nccc(N5CCOC5=O)n4)nc3)cn2)n1
• InChI: InChI=1S/C39H50N10O9/c1-26(2)33-25-58-39(51)49(33)35-10-12-41-37(47-35)45-28(4)32-8-6-30(24-43-32)56-22-20-54-18-16-52-15-17-53-19-21-55-29-5-7-31(42-23-29)27(3)44-36-40-11-9-34(46-36)48-13-14-57-38(48)50/h5-12,23-24,26-28,33H,13-22,25H2,1-4H3,(H,40,44,46)(H,41,45,47)/t27-,28-,33?/m0/s1
• InChIKey: MQCKDUPKMJCGFO-VXXSRDBJSA-N
• XLogP: 4.85
• TPSA: 206.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.89
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S)-1-[5-[2-[2-[2-[2-[[6-[(1S)-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The IUPAC name of 3-[2-[[(1S)-1-[5-[2-[2-[2-[2-[[6-[(1S)-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 167171470) is 3-[2-[[(1S)-1-[5-[2-[2-[2-[2-[[6-[(1S)-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

What is the SMILES notation for 3-[2-[[(1S)-1-[5-[2-[2-[2-[2-[[6-[(1S)-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The canonical SMILES for 3-[2-[[(1S)-1-[5-[2-[2-[2-[2-[[6-[(1S)-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)C1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(OCCOCCOCCOCCOc3ccc([C@H](C)Nc4nccc(N5CCOC5=O)n4)nc3)cn2)n1.

What is the InChIKey of 3-[2-[[(1S)-1-[5-[2-[2-[2-[2-[[6-[(1S)-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The InChIKey is MQCKDUPKMJCGFO-VXXSRDBJSA-N. The full InChI is InChI=1S/C39H50N10O9/c1-26(2)33-25-58-39(51)49(33)35-10-12-41-37(47-35)45-28(4)32-8-6-30(24-43-32)56-22-20-54-18-16-52-15-17-53-19-21-55-29-5-7-31(42-23-29)27(3)44-36-40-11-9-34(46-36)48-13-14-57-38(48)50/h5-12,23-24,26-28,33H,13-22,25H2,1-4H3,(H,40,44,46)(H,41,45,47)/t27-,28-,33?/m0/s1.

What are the key properties of 3-[2-[[(1S)-1-[5-[2-[2-[2-[2-[[6-[(1S)-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?

3-[2-[[(1S)-1-[5-[2-[2-[2-[2-[[6-[(1S)-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 802.89 g/mol, XLogP of 4.85, 23 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(1S)-1-[5-[2-[2-[2-[2-[[6-[(1S)-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 167171470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).