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

C31H36F2N8O4 — CID 138571349

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

2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[5-[(3S)-3,4-dimethylpiperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (PubChem CID 138571349) has the molecular formula C31H36F2N8O4 and a molecular weight of 622.68 g/mol. Its IUPAC name is 2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[5-[(3S)-3,4-dimethylpiperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[5-[(3S)-3,4-dimethylpiperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
• PubChem CID: 138571349
• Molecular Formula: C31H36F2N8O4
• Molecular Weight: 622.68 g/mol
• Exact Mass: 622.28
• IUPAC Name: 2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[5-[(3S)-3,4-dimethylpiperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
• SMILES: COc1nc(Nc2cc(-c3ccc(OC4CCN(C(=O)[C@@H](C)O)CC4(F)F)c(C#N)c3)ncn2)ccc1N1CCN(C)[C@@H](C)C1
• InChI: InChI=1S/C31H36F2N8O4/c1-19-16-40(12-11-39(19)3)24-6-8-27(38-29(24)44-4)37-28-14-23(35-18-36-28)21-5-7-25(22(13-21)15-34)45-26-9-10-41(17-31(26,32)33)30(43)20(2)42/h5-8,13-14,18-20,26,42H,9-12,16-17H2,1-4H3,(H,35,36,37,38)/t19-,20+,26?/m0/s1
• InChIKey: JUSREPNZCAYINS-LUOUWCQUSA-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-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[5-[(3S)-3,4-dimethylpiperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?

The IUPAC name of 2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[5-[(3S)-3,4-dimethylpiperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (CID 138571349) is 2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[5-[(3S)-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-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[5-[(3S)-3,4-dimethylpiperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[5-[(3S)-3,4-dimethylpiperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is COc1nc(Nc2cc(-c3ccc(OC4CCN(C(=O)[C@@H](C)O)CC4(F)F)c(C#N)c3)ncn2)ccc1N1CCN(C)[C@@H](C)C1.

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

The InChIKey is JUSREPNZCAYINS-LUOUWCQUSA-N. The full InChI is InChI=1S/C31H36F2N8O4/c1-19-16-40(12-11-39(19)3)24-6-8-27(38-29(24)44-4)37-28-14-23(35-18-36-28)21-5-7-25(22(13-21)15-34)45-26-9-10-41(17-31(26,32)33)30(43)20(2)42/h5-8,13-14,18-20,26,42H,9-12,16-17H2,1-4H3,(H,35,36,37,38)/t19-,20+,26?/m0/s1.

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

2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[5-[(3S)-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-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[5-[(3S)-3,4-dimethylpiperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 138571349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).