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

C33H38F2N8O5 — CID 166643830

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

2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (PubChem CID 166643830) has the molecular formula C33H38F2N8O5 and a molecular weight of 664.71 g/mol. Its IUPAC name is 2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
• PubChem CID: 166643830
• Molecular Formula: C33H38F2N8O5
• Molecular Weight: 664.71 g/mol
• Exact Mass: 664.29
• IUPAC Name: 2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
• SMILES: COc1nc(Nc2cc(-c3ccc(OC4CCN(C(=O)C(C)O)CC4(F)F)c(C#N)c3)ncn2)ccc1N1CCN(C2COC2)C[C@H]1C
• InChI: InChI=1S/C33H38F2N8O5/c1-20-15-41(24-16-47-17-24)10-11-43(20)26-5-7-29(40-31(26)46-3)39-30-13-25(37-19-38-30)22-4-6-27(23(12-22)14-36)48-28-8-9-42(18-33(28,34)35)32(45)21(2)44/h4-7,12-13,19-21,24,28,44H,8-11,15-18H2,1-3H3,(H,37,38,39,40)/t20-,21?,28?/m1/s1
• InChIKey: UGRYSOVXPRCGEQ-AQAYDWHFSA-N
• XLogP: 3.07
• TPSA: 149.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.71
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (CID 166643830) is 2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-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-[6-[[6-methoxy-5-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is COc1nc(Nc2cc(-c3ccc(OC4CCN(C(=O)C(C)O)CC4(F)F)c(C#N)c3)ncn2)ccc1N1CCN(C2COC2)C[C@H]1C.

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

The InChIKey is UGRYSOVXPRCGEQ-AQAYDWHFSA-N. The full InChI is InChI=1S/C33H38F2N8O5/c1-20-15-41(24-16-47-17-24)10-11-43(20)26-5-7-29(40-31(26)46-3)39-30-13-25(37-19-38-30)22-4-6-27(23(12-22)14-36)48-28-8-9-42(18-33(28,34)35)32(45)21(2)44/h4-7,12-13,19-21,24,28,44H,8-11,15-18H2,1-3H3,(H,37,38,39,40)/t20-,21?,28?/m1/s1.

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

2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 664.71 g/mol, XLogP of 3.07, 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-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 166643830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).