3-fluoro-5-[(3R)-2-[6-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzonitrile

C31H37FN8O2 — CID 166135391

About 3-fluoro-5-[(3R)-2-[6-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzonitrile

3-fluoro-5-[(3R)-2-[6-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzonitrile (PubChem CID 166135391) has the molecular formula C31H37FN8O2 and a molecular weight of 572.69 g/mol. Its IUPAC name is 3-fluoro-5-[(3R)-2-[6-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-fluoro-5-[(3R)-2-[6-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzonitrile
• PubChem CID: 166135391
• Molecular Formula: C31H37FN8O2
• Molecular Weight: 572.69 g/mol
• Exact Mass: 572.30
• IUPAC Name: 3-fluoro-5-[(3R)-2-[6-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzonitrile
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1cc(N2OCC[C@@H]2c2cc(F)cc(C#N)c2)ncn1
• InChI: InChI=1S/C31H37FN8O2/c1-37-10-12-39(13-11-37)25-5-8-38(9-6-25)26-3-4-27(29(18-26)41-2)36-30-19-31(35-21-34-30)40-28(7-14-42-40)23-15-22(20-33)16-24(32)17-23/h3-4,15-19,21,25,28H,5-14H2,1-2H3,(H,34,35,36)/t28-/m1/s1
• InChIKey: OWVBELWUSZGXOI-MUUNZHRXSA-N
• XLogP: 4.34
• TPSA: 93.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.69
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(3R)-2-[6-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzonitrile?

The IUPAC name of 3-fluoro-5-[(3R)-2-[6-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzonitrile (CID 166135391) is 3-fluoro-5-[(3R)-2-[6-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzonitrile.

What is the SMILES notation for 3-fluoro-5-[(3R)-2-[6-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzonitrile?

The canonical SMILES for 3-fluoro-5-[(3R)-2-[6-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzonitrile is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1cc(N2OCC[C@@H]2c2cc(F)cc(C#N)c2)ncn1.

What is the InChIKey of 3-fluoro-5-[(3R)-2-[6-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzonitrile?

The InChIKey is OWVBELWUSZGXOI-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H37FN8O2/c1-37-10-12-39(13-11-37)25-5-8-38(9-6-25)26-3-4-27(29(18-26)41-2)36-30-19-31(35-21-34-30)40-28(7-14-42-40)23-15-22(20-33)16-24(32)17-23/h3-4,15-19,21,25,28H,5-14H2,1-2H3,(H,34,35,36)/t28-/m1/s1.

What are the key properties of 3-fluoro-5-[(3R)-2-[6-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzonitrile?

3-fluoro-5-[(3R)-2-[6-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzonitrile has a molecular weight of 572.69 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-5-[(3R)-2-[6-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzonitrile is sourced from PubChem (CID 166135391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).