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

C32H36F2N8O5 — CID 150947593

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

2-[(4S)-3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (PubChem CID 150947593) has the molecular formula C32H36F2N8O5 and a molecular weight of 650.69 g/mol. Its IUPAC name is 2-[(4S)-3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(4S)-3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
• PubChem CID: 150947593
• Molecular Formula: C32H36F2N8O5
• Molecular Weight: 650.69 g/mol
• Exact Mass: 650.28
• IUPAC Name: 2-[(4S)-3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
• SMILES: COc1nc(Nc2cc(-c3ccc(O[C@H]4CCN(C(=O)[C@@H](C)O)CC4(F)F)c(C#N)c3)ncn2)ccc1N1CCN(C2COC2)CC1
• InChI: InChI=1S/C32H36F2N8O5/c1-20(43)31(44)42-8-7-27(32(33,34)18-42)47-26-5-3-21(13-22(26)15-35)24-14-29(37-19-36-24)38-28-6-4-25(30(39-28)45-2)41-11-9-40(10-12-41)23-16-46-17-23/h3-6,13-14,19-20,23,27,43H,7-12,16-18H2,1-2H3,(H,36,37,38,39)/t20-,27+/m1/s1
• InChIKey: LJJWKMYVEPVUNH-HRFSGMKKSA-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-[(4S)-3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?

The IUPAC name of 2-[(4S)-3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (CID 150947593) is 2-[(4S)-3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.

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

The canonical SMILES for 2-[(4S)-3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is COc1nc(Nc2cc(-c3ccc(O[C@H]4CCN(C(=O)[C@@H](C)O)CC4(F)F)c(C#N)c3)ncn2)ccc1N1CCN(C2COC2)CC1.

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

The InChIKey is LJJWKMYVEPVUNH-HRFSGMKKSA-N. The full InChI is InChI=1S/C32H36F2N8O5/c1-20(43)31(44)42-8-7-27(32(33,34)18-42)47-26-5-3-21(13-22(26)15-35)24-14-29(37-19-36-24)38-28-6-4-25(30(39-28)45-2)41-11-9-40(10-12-41)23-16-46-17-23/h3-6,13-14,19-20,23,27,43H,7-12,16-18H2,1-2H3,(H,36,37,38,39)/t20-,27+/m1/s1.

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

2-[(4S)-3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-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-[(4S)-3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 150947593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).