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

C30H38FN7O2 — CID 166135360

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

6-[(3R)-3-(4-fluorophenyl)-1,2-oxazolidin-2-yl]-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine (PubChem CID 166135360) has the molecular formula C30H38FN7O2 and a molecular weight of 547.68 g/mol. Its IUPAC name is 6-[(3R)-3-(4-fluorophenyl)-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-[(3R)-3-(4-fluorophenyl)-1,2-oxazolidin-2-yl]-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine
• PubChem CID: 166135360
• Molecular Formula: C30H38FN7O2
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.31
• IUPAC Name: 6-[(3R)-3-(4-fluorophenyl)-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]2c2ccc(F)cc2)ncn1
• InChI: InChI=1S/C30H38FN7O2/c1-35-14-16-37(17-15-35)24-9-12-36(13-10-24)25-7-8-26(28(19-25)39-2)34-29-20-30(33-21-32-29)38-27(11-18-40-38)22-3-5-23(31)6-4-22/h3-8,19-21,24,27H,9-18H2,1-2H3,(H,32,33,34)/t27-/m1/s1
• InChIKey: WBIUFXRHZMGAIC-HHHXNRCGSA-N
• XLogP: 4.47
• TPSA: 69.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.68
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-(4-fluorophenyl)-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-[(3R)-3-(4-fluorophenyl)-1,2-oxazolidin-2-yl]-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine (CID 166135360) is 6-[(3R)-3-(4-fluorophenyl)-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-[(3R)-3-(4-fluorophenyl)-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-[(3R)-3-(4-fluorophenyl)-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]2c2ccc(F)cc2)ncn1.

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

The InChIKey is WBIUFXRHZMGAIC-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H38FN7O2/c1-35-14-16-37(17-15-35)24-9-12-36(13-10-24)25-7-8-26(28(19-25)39-2)34-29-20-30(33-21-32-29)38-27(11-18-40-38)22-3-5-23(31)6-4-22/h3-8,19-21,24,27H,9-18H2,1-2H3,(H,32,33,34)/t27-/m1/s1.

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

6-[(3R)-3-(4-fluorophenyl)-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 547.68 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R)-3-(4-fluorophenyl)-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 166135360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).