2-[3-fluoro-1-[(2S)-2-hydroxypropanoyl]-3-methylpiperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile

C34H41FN8O5 — CID 166648430

About 2-[3-fluoro-1-[(2S)-2-hydroxypropanoyl]-3-methylpiperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile

2-[3-fluoro-1-[(2S)-2-hydroxypropanoyl]-3-methylpiperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (PubChem CID 166648430) has the molecular formula C34H41FN8O5 and a molecular weight of 660.75 g/mol. Its IUPAC name is 2-[3-fluoro-1-[(2S)-2-hydroxypropanoyl]-3-methylpiperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3-fluoro-1-[(2S)-2-hydroxypropanoyl]-3-methylpiperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
• PubChem CID: 166648430
• Molecular Formula: C34H41FN8O5
• Molecular Weight: 660.75 g/mol
• Exact Mass: 660.32
• IUPAC Name: 2-[3-fluoro-1-[(2S)-2-hydroxypropanoyl]-3-methylpiperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
• SMILES: COc1nc(Nc2cc(-c3ccc(OC4CCN(C(=O)[C@H](C)O)CC4(C)F)c(C#N)c3)ncn2)ccc1N1CCN(C2COC2)C[C@@H]1C
• InChI: InChI=1S/C34H41FN8O5/c1-21-16-41(25-17-47-18-25)11-12-43(21)27-6-8-30(40-32(27)46-4)39-31-14-26(37-20-38-31)23-5-7-28(24(13-23)15-36)48-29-9-10-42(19-34(29,3)35)33(45)22(2)44/h5-8,13-14,20-22,25,29,44H,9-12,16-19H2,1-4H3,(H,37,38,39,40)/t21-,22-,29?,34?/m0/s1
• InChIKey: BFKFBAFBFQWSHE-IPYYWWQKSA-N
• XLogP: 3.16
• 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	660.75
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 2-[3-fluoro-1-[(2S)-2-hydroxypropanoyl]-3-methylpiperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (CID 166648430) is 2-[3-fluoro-1-[(2S)-2-hydroxypropanoyl]-3-methylpiperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.

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

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

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

The InChIKey is BFKFBAFBFQWSHE-IPYYWWQKSA-N. The full InChI is InChI=1S/C34H41FN8O5/c1-21-16-41(25-17-47-18-25)11-12-43(21)27-6-8-30(40-32(27)46-4)39-31-14-26(37-20-38-31)23-5-7-28(24(13-23)15-36)48-29-9-10-42(19-34(29,3)35)33(45)22(2)44/h5-8,13-14,20-22,25,29,44H,9-12,16-19H2,1-4H3,(H,37,38,39,40)/t21-,22-,29?,34?/m0/s1.

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

2-[3-fluoro-1-[(2S)-2-hydroxypropanoyl]-3-methylpiperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 660.75 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-1-[(2S)-2-hydroxypropanoyl]-3-methylpiperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 166648430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).