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

C33H38F2N8O5 — CID 166583965

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

2-[2,2-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile (PubChem CID 166583965) has the molecular formula C33H38F2N8O5 and a molecular weight of 664.71 g/mol. Its IUPAC name is 2-[2,2-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[2,2-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile
• PubChem CID: 166583965
• Molecular Formula: C33H38F2N8O5
• Molecular Weight: 664.71 g/mol
• Exact Mass: 664.29
• IUPAC Name: 2-[2,2-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile
• SMILES: COc1nc(Nc2ncc(C)c(-c3ccc(OC4CCN(C(=O)[C@H](C)O)C(F)(F)C4)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1
• InChI: InChI=1S/C33H38F2N8O5/c1-20-17-37-32(39-28-7-5-26(30(38-28)46-3)42-12-10-41(11-13-42)24-18-47-19-24)40-29(20)22-4-6-27(23(14-22)16-36)48-25-8-9-43(31(45)21(2)44)33(34,35)15-25/h4-7,14,17,21,24-25,44H,8-13,15,18-19H2,1-3H3,(H,37,38,39,40)/t21-,25?/m0/s1
• InChIKey: OHNYKJVGRUVYJR-BWDMCYIDSA-N
• XLogP: 3.34
• 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	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2,2-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile (CID 166583965) is 2-[2,2-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile.

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

The canonical SMILES for 2-[2,2-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile is COc1nc(Nc2ncc(C)c(-c3ccc(OC4CCN(C(=O)[C@H](C)O)C(F)(F)C4)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1.

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

The InChIKey is OHNYKJVGRUVYJR-BWDMCYIDSA-N. The full InChI is InChI=1S/C33H38F2N8O5/c1-20-17-37-32(39-28-7-5-26(30(38-28)46-3)42-12-10-41(11-13-42)24-18-47-19-24)40-29(20)22-4-6-27(23(14-22)16-36)48-25-8-9-43(31(45)21(2)44)33(34,35)15-25/h4-7,14,17,21,24-25,44H,8-13,15,18-19H2,1-3H3,(H,37,38,39,40)/t21-,25?/m0/s1.

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

2-[2,2-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile has a molecular weight of 664.71 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,2-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 166583965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).