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

C31H36F2N8O4 — CID 138561999

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

2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[5-[(2R)-2,4-dimethylpiperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (PubChem CID 138561999) has the molecular formula C31H36F2N8O4 and a molecular weight of 622.68 g/mol. Its IUPAC name is 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[5-[(2R)-2,4-dimethylpiperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[5-[(2R)-2,4-dimethylpiperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
• PubChem CID: 138561999
• Molecular Formula: C31H36F2N8O4
• Molecular Weight: 622.68 g/mol
• Exact Mass: 622.28
• IUPAC Name: 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[5-[(2R)-2,4-dimethylpiperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
• SMILES: COc1nc(Nc2cc(-c3ccc(OC4CCN(C(=O)[C@H](O)C(F)F)CC4)c(C#N)c3)ncn2)ccc1N1CCN(C)C[C@H]1C
• InChI: InChI=1S/C31H36F2N8O4/c1-19-17-39(2)12-13-41(19)24-5-7-26(38-30(24)44-3)37-27-15-23(35-18-36-27)20-4-6-25(21(14-20)16-34)45-22-8-10-40(11-9-22)31(43)28(42)29(32)33/h4-7,14-15,18-19,22,28-29,42H,8-13,17H2,1-3H3,(H,35,36,37,38)/t19-,28-/m1/s1
• InChIKey: YMSVWYPYHQCJJR-WHLCRQNOSA-N
• XLogP: 3.30
• TPSA: 139.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• 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-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[5-[(2R)-2,4-dimethylpiperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?

The IUPAC name of 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[5-[(2R)-2,4-dimethylpiperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (CID 138561999) is 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[5-[(2R)-2,4-dimethylpiperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.

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

The canonical SMILES for 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[5-[(2R)-2,4-dimethylpiperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is COc1nc(Nc2cc(-c3ccc(OC4CCN(C(=O)[C@H](O)C(F)F)CC4)c(C#N)c3)ncn2)ccc1N1CCN(C)C[C@H]1C.

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

The InChIKey is YMSVWYPYHQCJJR-WHLCRQNOSA-N. The full InChI is InChI=1S/C31H36F2N8O4/c1-19-17-39(2)12-13-41(19)24-5-7-26(38-30(24)44-3)37-27-15-23(35-18-36-27)20-4-6-25(21(14-20)16-34)45-22-8-10-40(11-9-22)31(43)28(42)29(32)33/h4-7,14-15,18-19,22,28-29,42H,8-13,17H2,1-3H3,(H,35,36,37,38)/t19-,28-/m1/s1.

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

2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[5-[(2R)-2,4-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, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[5-[(2R)-2,4-dimethylpiperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 138561999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).