2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[3-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile

C30H34F2N6O3 — CID 138576431

About 2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[3-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile

2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[3-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile (PubChem CID 138576431) has the molecular formula C30H34F2N6O3 and a molecular weight of 564.64 g/mol. Its IUPAC name is 2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[3-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[3-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile
• PubChem CID: 138576431
• Molecular Formula: C30H34F2N6O3
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.27
• IUPAC Name: 2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[3-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile
• SMILES: N#Cc1cc(-c2ccnc(Nc3cccc(C4CCN(C(CO)CO)CC4)c3)n2)ccc1OC1CCNCC1(F)F
• InChI: InChI=1S/C30H34F2N6O3/c31-30(32)19-34-10-7-28(30)41-27-5-4-22(14-23(27)16-33)26-6-11-35-29(37-26)36-24-3-1-2-21(15-24)20-8-12-38(13-9-20)25(17-39)18-40/h1-6,11,14-15,20,25,28,34,39-40H,7-10,12-13,17-19H2,(H,35,36,37)
• InChIKey: OZVHFMHUYFFOLQ-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 126.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[3-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile?

The IUPAC name of 2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[3-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile (CID 138576431) is 2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[3-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[3-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[3-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile is N#Cc1cc(-c2ccnc(Nc3cccc(C4CCN(C(CO)CO)CC4)c3)n2)ccc1OC1CCNCC1(F)F.

What is the InChIKey of 2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[3-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile?

The InChIKey is OZVHFMHUYFFOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N6O3/c31-30(32)19-34-10-7-28(30)41-27-5-4-22(14-23(27)16-33)26-6-11-35-29(37-26)36-24-3-1-2-21(15-24)20-8-12-38(13-9-20)25(17-39)18-40/h1-6,11,14-15,20,25,28,34,39-40H,7-10,12-13,17-19H2,(H,35,36,37).

What are the key properties of 2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[3-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile?

2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[3-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile has a molecular weight of 564.64 g/mol, XLogP of 3.67, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[3-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 138576431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).