2-(3,3-difluoropiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile

C30H33F2N7O3 — CID 138561938

About 2-(3,3-difluoropiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile

2-(3,3-difluoropiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (PubChem CID 138561938) has the molecular formula C30H33F2N7O3 and a molecular weight of 577.64 g/mol. Its IUPAC name is 2-(3,3-difluoropiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-(3,3-difluoropiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
• PubChem CID: 138561938
• Molecular Formula: C30H33F2N7O3
• Molecular Weight: 577.64 g/mol
• Exact Mass: 577.26
• IUPAC Name: 2-(3,3-difluoropiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
• SMILES: COc1nc(Nc2cc(-c3ccc(OC4CCNCC4(F)F)c(C#N)c3)ncn2)ccc1C1CCN(C2COC2)CC1
• InChI: InChI=1S/C30H33F2N7O3/c1-40-29-23(19-7-10-39(11-8-19)22-15-41-16-22)3-5-27(38-29)37-28-13-24(35-18-36-28)20-2-4-25(21(12-20)14-33)42-26-6-9-34-17-30(26,31)32/h2-5,12-13,18-19,22,26,34H,6-11,15-17H2,1H3,(H,35,36,37,38)
• InChIKey: JCIPGTIYQFXIJD-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 117.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.64
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?

The IUPAC name of 2-(3,3-difluoropiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (CID 138561938) is 2-(3,3-difluoropiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 2-(3,3-difluoropiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 2-(3,3-difluoropiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is COc1nc(Nc2cc(-c3ccc(OC4CCNCC4(F)F)c(C#N)c3)ncn2)ccc1C1CCN(C2COC2)CC1.

What is the InChIKey of 2-(3,3-difluoropiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?

The InChIKey is JCIPGTIYQFXIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N7O3/c1-40-29-23(19-7-10-39(11-8-19)22-15-41-16-22)3-5-27(38-29)37-28-13-24(35-18-36-28)20-2-4-25(21(12-20)14-33)42-26-6-9-34-17-30(26,31)32/h2-5,12-13,18-19,22,26,34H,6-11,15-17H2,1H3,(H,35,36,37,38).

What are the key properties of 2-(3,3-difluoropiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?

2-(3,3-difluoropiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 577.64 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,3-difluoropiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 138561938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).