5-[6-[(6-methoxy-5-piperidin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[6-methoxy-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;1,1,1-trifluoropropane

C59H66F6N12O6 — CID 159489553

About 5-[6-[(6-methoxy-5-piperidin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[6-methoxy-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;1,1,1-trifluoropropane

5-[6-[(6-methoxy-5-piperidin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[6-methoxy-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;1,1,1-trifluoropropane (PubChem CID 159489553) has the molecular formula C59H66F6N12O6 and a molecular weight of 1153.24 g/mol. Its IUPAC name is 5-[6-[(6-methoxy-5-piperidin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[6-methoxy-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;1,1,1-trifluoropropane.

Molecular Properties

• Compound Name: 5-[6-[(6-methoxy-5-piperidin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[6-methoxy-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;1,1,1-trifluoropropane
• PubChem CID: 159489553
• Molecular Formula: C59H66F6N12O6
• Molecular Weight: 1153.24 g/mol
• Exact Mass: 1152.51
• IUPAC Name: 5-[6-[(6-methoxy-5-piperidin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[6-methoxy-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;1,1,1-trifluoropropane
• SMILES: CCC(F)(F)F.COc1nc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)ccc1C1CCN(CC(F)(F)F)CC1.COc1nc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)ccc1C1CCNCC1
• InChI: InChI=1S/C29H31F3N6O3.C27H30N6O3.C3H5F3/c1-39-28-23(19-6-10-38(11-7-19)17-29(30,31)32)3-5-26(37-28)36-27-15-24(34-18-35-27)20-2-4-25(21(14-20)16-33)41-22-8-12-40-13-9-22;1-34-27-22(18-6-10-29-11-7-18)3-5-25(33-27)32-26-15-23(30-17-31-26)19-2-4-24(20(14-19)16-28)36-21-8-12-35-13-9-21;1-2-3(4,5)6/h2-5,14-15,18-19,22H,6-13,17H2,1H3,(H,34,35,36,37);2-5,14-15,17-18,21,29H,6-13H2,1H3,(H,30,31,32,33);2H2,1H3
• InChIKey: LXZXSUDIBCJUNL-UHFFFAOYSA-N
• XLogP: 11.61
• TPSA: 219.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.24
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 5-[6-[(6-methoxy-5-piperidin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[6-methoxy-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;1,1,1-trifluoropropane?

The IUPAC name of 5-[6-[(6-methoxy-5-piperidin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[6-methoxy-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;1,1,1-trifluoropropane (CID 159489553) is 5-[6-[(6-methoxy-5-piperidin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[6-methoxy-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;1,1,1-trifluoropropane.

What is the SMILES notation for 5-[6-[(6-methoxy-5-piperidin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[6-methoxy-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;1,1,1-trifluoropropane?

The canonical SMILES for 5-[6-[(6-methoxy-5-piperidin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[6-methoxy-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;1,1,1-trifluoropropane is CCC(F)(F)F.COc1nc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)ccc1C1CCN(CC(F)(F)F)CC1.COc1nc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)ccc1C1CCNCC1.

What is the InChIKey of 5-[6-[(6-methoxy-5-piperidin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[6-methoxy-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;1,1,1-trifluoropropane?

The InChIKey is LXZXSUDIBCJUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O3.C27H30N6O3.C3H5F3/c1-39-28-23(19-6-10-38(11-7-19)17-29(30,31)32)3-5-26(37-28)36-27-15-24(34-18-35-27)20-2-4-25(21(14-20)16-33)41-22-8-12-40-13-9-22;1-34-27-22(18-6-10-29-11-7-18)3-5-25(33-27)32-26-15-23(30-17-31-26)19-2-4-24(20(14-19)16-28)36-21-8-12-35-13-9-21;1-2-3(4,5)6/h2-5,14-15,18-19,22H,6-13,17H2,1H3,(H,34,35,36,37);2-5,14-15,17-18,21,29H,6-13H2,1H3,(H,30,31,32,33);2H2,1H3.

What are the key properties of 5-[6-[(6-methoxy-5-piperidin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[6-methoxy-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;1,1,1-trifluoropropane?

5-[6-[(6-methoxy-5-piperidin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[6-methoxy-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;1,1,1-trifluoropropane has a molecular weight of 1153.24 g/mol, XLogP of 11.61, 15 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[(6-methoxy-5-piperidin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[6-methoxy-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;1,1,1-trifluoropropane is sourced from PubChem (CID 159489553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).