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

C30H37F2N7O2 — CID 166135377

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

6-[(3R)-3-(2,4-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine (PubChem CID 166135377) has the molecular formula C30H37F2N7O2 and a molecular weight of 565.67 g/mol. Its IUPAC name is 6-[(3R)-3-(2,4-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[(3R)-3-(2,4-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine
• PubChem CID: 166135377
• Molecular Formula: C30H37F2N7O2
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.30
• IUPAC Name: 6-[(3R)-3-(2,4-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine
• SMILES: COc1cc(Nc2cc(N3OCC[C@@H]3c3ccc(F)cc3F)ncn2)ccc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C30H37F2N7O2/c1-36-12-14-37(15-13-36)23-7-10-38(11-8-23)27-6-4-22(18-28(27)40-2)35-29-19-30(34-20-33-29)39-26(9-16-41-39)24-5-3-21(31)17-25(24)32/h3-6,17-20,23,26H,7-16H2,1-2H3,(H,33,34,35)/t26-/m1/s1
• InChIKey: FZNLBYNDCHSOIB-AREMUKBSSA-N
• XLogP: 4.61
• TPSA: 69.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[(3R)-3-(2,4-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine (CID 166135377) is 6-[(3R)-3-(2,4-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine.

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

The canonical SMILES for 6-[(3R)-3-(2,4-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine is COc1cc(Nc2cc(N3OCC[C@@H]3c3ccc(F)cc3F)ncn2)ccc1N1CCC(N2CCN(C)CC2)CC1.

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

The InChIKey is FZNLBYNDCHSOIB-AREMUKBSSA-N. The full InChI is InChI=1S/C30H37F2N7O2/c1-36-12-14-37(15-13-36)23-7-10-38(11-8-23)27-6-4-22(18-28(27)40-2)35-29-19-30(34-20-33-29)39-26(9-16-41-39)24-5-3-21(31)17-25(24)32/h3-6,17-20,23,26H,7-16H2,1-2H3,(H,33,34,35)/t26-/m1/s1.

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

6-[(3R)-3-(2,4-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine has a molecular weight of 565.67 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R)-3-(2,4-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine is sourced from PubChem (CID 166135377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).