2-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-4-[2-[2-methoxy-5-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]benzonitrile

C31H36F2N6O4 — CID 158209956

About 2-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-4-[2-[2-methoxy-5-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]benzonitrile

2-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-4-[2-[2-methoxy-5-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]benzonitrile (PubChem CID 158209956) has the molecular formula C31H36F2N6O4 and a molecular weight of 594.66 g/mol. Its IUPAC name is 2-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-4-[2-[2-methoxy-5-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-4-[2-[2-methoxy-5-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]benzonitrile
• PubChem CID: 158209956
• Molecular Formula: C31H36F2N6O4
• Molecular Weight: 594.66 g/mol
• Exact Mass: 594.28
• IUPAC Name: 2-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-4-[2-[2-methoxy-5-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]benzonitrile
• SMILES: COc1ccc(N2CCC(N3CCOCC3)CC2)cc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)COC(F)F)c2)cn1
• InChI: InChI=1S/C31H36F2N6O4/c1-21(20-42-30(32)33)43-29-15-22(3-4-23(29)17-34)24-18-35-31(36-19-24)37-27-16-26(5-6-28(27)40-2)38-9-7-25(8-10-38)39-11-13-41-14-12-39/h3-6,15-16,18-19,21,25,30H,7-14,20H2,1-2H3,(H,35,36,37)/t21-/m0/s1
• InChIKey: GBYLBUPTSXRWET-NRFANRHFSA-N
• XLogP: 5.07
• TPSA: 105.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.66
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-4-[2-[2-methoxy-5-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]benzonitrile?

The IUPAC name of 2-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-4-[2-[2-methoxy-5-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]benzonitrile (CID 158209956) is 2-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-4-[2-[2-methoxy-5-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]benzonitrile.

What is the SMILES notation for 2-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-4-[2-[2-methoxy-5-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]benzonitrile?

The canonical SMILES for 2-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-4-[2-[2-methoxy-5-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]benzonitrile is COc1ccc(N2CCC(N3CCOCC3)CC2)cc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)COC(F)F)c2)cn1.

What is the InChIKey of 2-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-4-[2-[2-methoxy-5-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]benzonitrile?

The InChIKey is GBYLBUPTSXRWET-NRFANRHFSA-N. The full InChI is InChI=1S/C31H36F2N6O4/c1-21(20-42-30(32)33)43-29-15-22(3-4-23(29)17-34)24-18-35-31(36-19-24)37-27-16-26(5-6-28(27)40-2)38-9-7-25(8-10-38)39-11-13-41-14-12-39/h3-6,15-16,18-19,21,25,30H,7-14,20H2,1-2H3,(H,35,36,37)/t21-/m0/s1.

What are the key properties of 2-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-4-[2-[2-methoxy-5-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]benzonitrile?

2-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-4-[2-[2-methoxy-5-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]benzonitrile has a molecular weight of 594.66 g/mol, XLogP of 5.07, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-4-[2-[2-methoxy-5-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]benzonitrile is sourced from PubChem (CID 158209956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).