6-[(3S)-3-[3-(difluoromethyl)phenyl]-1,2-oxazolidin-2-yl]-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine

C31H39F2N7O2 — CID 166135249

About 6-[(3S)-3-[3-(difluoromethyl)phenyl]-1,2-oxazolidin-2-yl]-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine

6-[(3S)-3-[3-(difluoromethyl)phenyl]-1,2-oxazolidin-2-yl]-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine (PubChem CID 166135249) has the molecular formula C31H39F2N7O2 and a molecular weight of 579.70 g/mol. Its IUPAC name is 6-[(3S)-3-[3-(difluoromethyl)phenyl]-1,2-oxazolidin-2-yl]-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[(3S)-3-[3-(difluoromethyl)phenyl]-1,2-oxazolidin-2-yl]-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine
• PubChem CID: 166135249
• Molecular Formula: C31H39F2N7O2
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.31
• IUPAC Name: 6-[(3S)-3-[3-(difluoromethyl)phenyl]-1,2-oxazolidin-2-yl]-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1cc(N2OCC[C@H]2c2cccc(C(F)F)c2)ncn1
• InChI: InChI=1S/C31H39F2N7O2/c1-37-13-15-39(16-14-37)24-8-11-38(12-9-24)25-6-7-26(28(19-25)41-2)36-29-20-30(35-21-34-29)40-27(10-17-42-40)22-4-3-5-23(18-22)31(32)33/h3-7,18-21,24,27,31H,8-17H2,1-2H3,(H,34,35,36)/t27-/m0/s1
• InChIKey: DTWMHGLUCVQDOZ-MHZLTWQESA-N
• XLogP: 5.27
• TPSA: 69.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-[3-(difluoromethyl)phenyl]-1,2-oxazolidin-2-yl]-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine?

The IUPAC name of 6-[(3S)-3-[3-(difluoromethyl)phenyl]-1,2-oxazolidin-2-yl]-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine (CID 166135249) is 6-[(3S)-3-[3-(difluoromethyl)phenyl]-1,2-oxazolidin-2-yl]-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine.

What is the SMILES notation for 6-[(3S)-3-[3-(difluoromethyl)phenyl]-1,2-oxazolidin-2-yl]-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine?

The canonical SMILES for 6-[(3S)-3-[3-(difluoromethyl)phenyl]-1,2-oxazolidin-2-yl]-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1cc(N2OCC[C@H]2c2cccc(C(F)F)c2)ncn1.

What is the InChIKey of 6-[(3S)-3-[3-(difluoromethyl)phenyl]-1,2-oxazolidin-2-yl]-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine?

The InChIKey is DTWMHGLUCVQDOZ-MHZLTWQESA-N. The full InChI is InChI=1S/C31H39F2N7O2/c1-37-13-15-39(16-14-37)24-8-11-38(12-9-24)25-6-7-26(28(19-25)41-2)36-29-20-30(35-21-34-29)40-27(10-17-42-40)22-4-3-5-23(18-22)31(32)33/h3-7,18-21,24,27,31H,8-17H2,1-2H3,(H,34,35,36)/t27-/m0/s1.

What are the key properties of 6-[(3S)-3-[3-(difluoromethyl)phenyl]-1,2-oxazolidin-2-yl]-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine?

6-[(3S)-3-[3-(difluoromethyl)phenyl]-1,2-oxazolidin-2-yl]-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine has a molecular weight of 579.70 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-3-[3-(difluoromethyl)phenyl]-1,2-oxazolidin-2-yl]-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine is sourced from PubChem (CID 166135249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).