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

C31H36F2N8O4 — CID 175023942

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

2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[[5-(3,4-dimethylpiperazin-1-yl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (PubChem CID 175023942) has the molecular formula C31H36F2N8O4 and a molecular weight of 622.68 g/mol. Its IUPAC name is 2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[[5-(3,4-dimethylpiperazin-1-yl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[[5-(3,4-dimethylpiperazin-1-yl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
• PubChem CID: 175023942
• Molecular Formula: C31H36F2N8O4
• Molecular Weight: 622.68 g/mol
• Exact Mass: 622.28
• IUPAC Name: 2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[[5-(3,4-dimethylpiperazin-1-yl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
• SMILES: COc1nc(Nc2nccc(-c3ccc(OC4CCN(C(=O)C(C)O)CC4(F)F)c(C#N)c3)n2)ccc1N1CCN(C)C(C)C1
• InChI: InChI=1S/C31H36F2N8O4/c1-19-17-40(14-13-39(19)3)24-6-8-27(37-28(24)44-4)38-30-35-11-9-23(36-30)21-5-7-25(22(15-21)16-34)45-26-10-12-41(18-31(26,32)33)29(43)20(2)42/h5-9,11,15,19-20,26,42H,10,12-14,17-18H2,1-4H3,(H,35,36,37,38)
• InChIKey: AUBLPZXRBHSMEM-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 139.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.68
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[[5-(3,4-dimethylpiperazin-1-yl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (CID 175023942) is 2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[[5-(3,4-dimethylpiperazin-1-yl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.

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

The canonical SMILES for 2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[[5-(3,4-dimethylpiperazin-1-yl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is COc1nc(Nc2nccc(-c3ccc(OC4CCN(C(=O)C(C)O)CC4(F)F)c(C#N)c3)n2)ccc1N1CCN(C)C(C)C1.

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

The InChIKey is AUBLPZXRBHSMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N8O4/c1-19-17-40(14-13-39(19)3)24-6-8-27(37-28(24)44-4)38-30-35-11-9-23(36-30)21-5-7-25(22(15-21)16-34)45-26-10-12-41(18-31(26,32)33)29(43)20(2)42/h5-9,11,15,19-20,26,42H,10,12-14,17-18H2,1-4H3,(H,35,36,37,38).

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

2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[[5-(3,4-dimethylpiperazin-1-yl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 622.68 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[[5-(3,4-dimethylpiperazin-1-yl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 175023942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).