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

C28H31F2N7O2 — CID 138561205

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

2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (PubChem CID 138561205) has the molecular formula C28H31F2N7O2 and a molecular weight of 535.60 g/mol. Its IUPAC name is 2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
• PubChem CID: 138561205
• Molecular Formula: C28H31F2N7O2
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.25
• IUPAC Name: 2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
• SMILES: COc1nc(Nc2nccc(-c3ccc(OC4CCNCC4(F)F)c(C#N)c3)n2)ccc1C1CCN(C)CC1
• InChI: InChI=1S/C28H31F2N7O2/c1-37-13-9-18(10-14-37)21-4-6-25(35-26(21)38-2)36-27-33-12-7-22(34-27)19-3-5-23(20(15-19)16-31)39-24-8-11-32-17-28(24,29)30/h3-7,12,15,18,24,32H,8-11,13-14,17H2,1-2H3,(H,33,34,35,36)
• InChIKey: STPTYNZHEOTHOC-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 108.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (CID 138561205) is 2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.

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

The canonical SMILES for 2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is COc1nc(Nc2nccc(-c3ccc(OC4CCNCC4(F)F)c(C#N)c3)n2)ccc1C1CCN(C)CC1.

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

The InChIKey is STPTYNZHEOTHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N7O2/c1-37-13-9-18(10-14-37)21-4-6-25(35-26(21)38-2)36-27-33-12-7-22(34-27)19-3-5-23(20(15-19)16-31)39-24-8-11-32-17-28(24,29)30/h3-7,12,15,18,24,32H,8-11,13-14,17H2,1-2H3,(H,33,34,35,36).

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

2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 535.60 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 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-[[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 138561205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).