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

C32H36F2N8O5 — CID 138576713

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

2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (PubChem CID 138576713) has the molecular formula C32H36F2N8O5 and a molecular weight of 650.69 g/mol. Its IUPAC name is 2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
• PubChem CID: 138576713
• Molecular Formula: C32H36F2N8O5
• Molecular Weight: 650.69 g/mol
• Exact Mass: 650.28
• IUPAC Name: 2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
• SMILES: COc1cc(Nc2nccc(-c3ccc(OC4CCN(C(=O)[C@H](C)O)CC4(F)F)c(C#N)c3)n2)cnc1N1CCN(C2COC2)CC1
• InChI: InChI=1S/C32H36F2N8O5/c1-20(43)30(44)42-8-6-28(32(33,34)19-42)47-26-4-3-21(13-22(26)15-35)25-5-7-36-31(39-25)38-23-14-27(45-2)29(37-16-23)41-11-9-40(10-12-41)24-17-46-18-24/h3-5,7,13-14,16,20,24,28,43H,6,8-12,17-19H2,1-2H3,(H,36,38,39)/t20-,28?/m0/s1
• InChIKey: SLSSQSXIFCVSLV-CQHAJPFMSA-N
• XLogP: 2.68
• TPSA: 149.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.69
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (CID 138576713) is 2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.

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

The canonical SMILES for 2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is COc1cc(Nc2nccc(-c3ccc(OC4CCN(C(=O)[C@H](C)O)CC4(F)F)c(C#N)c3)n2)cnc1N1CCN(C2COC2)CC1.

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

The InChIKey is SLSSQSXIFCVSLV-CQHAJPFMSA-N. The full InChI is InChI=1S/C32H36F2N8O5/c1-20(43)30(44)42-8-6-28(32(33,34)19-42)47-26-4-3-21(13-22(26)15-35)25-5-7-36-31(39-25)38-23-14-27(45-2)29(37-16-23)41-11-9-40(10-12-41)24-17-46-18-24/h3-5,7,13-14,16,20,24,28,43H,6,8-12,17-19H2,1-2H3,(H,36,38,39)/t20-,28?/m0/s1.

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

2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 650.69 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 138576713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).