6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-methylsulfonylphenyl]pyrimidin-4-amine

C30H37F2N7O3S — CID 166135257

About 6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-methylsulfonylphenyl]pyrimidin-4-amine

6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-methylsulfonylphenyl]pyrimidin-4-amine (PubChem CID 166135257) has the molecular formula C30H37F2N7O3S and a molecular weight of 613.74 g/mol. Its IUPAC name is 6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-methylsulfonylphenyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-methylsulfonylphenyl]pyrimidin-4-amine
• PubChem CID: 166135257
• Molecular Formula: C30H37F2N7O3S
• Molecular Weight: 613.74 g/mol
• Exact Mass: 613.26
• IUPAC Name: 6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-methylsulfonylphenyl]pyrimidin-4-amine
• SMILES: CN1CCN(C2CCN(c3ccc(Nc4cc(N5OCC[C@@H]5c5cc(F)cc(F)c5)ncn4)cc3S(C)(=O)=O)CC2)CC1
• InChI: InChI=1S/C30H37F2N7O3S/c1-36-10-12-37(13-11-36)25-5-8-38(9-6-25)27-4-3-24(18-28(27)43(2,40)41)35-29-19-30(34-20-33-29)39-26(7-14-42-39)21-15-22(31)17-23(32)16-21/h3-4,15-20,25-26H,5-14H2,1-2H3,(H,33,34,35)/t26-/m1/s1
• InChIKey: XQXFOXPBMALZRA-AREMUKBSSA-N
• XLogP: 4.00
• TPSA: 94.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.74
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-methylsulfonylphenyl]pyrimidin-4-amine?

The IUPAC name of 6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-methylsulfonylphenyl]pyrimidin-4-amine (CID 166135257) is 6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-methylsulfonylphenyl]pyrimidin-4-amine.

What is the SMILES notation for 6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-methylsulfonylphenyl]pyrimidin-4-amine?

The canonical SMILES for 6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-methylsulfonylphenyl]pyrimidin-4-amine is CN1CCN(C2CCN(c3ccc(Nc4cc(N5OCC[C@@H]5c5cc(F)cc(F)c5)ncn4)cc3S(C)(=O)=O)CC2)CC1.

What is the InChIKey of 6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-methylsulfonylphenyl]pyrimidin-4-amine?

The InChIKey is XQXFOXPBMALZRA-AREMUKBSSA-N. The full InChI is InChI=1S/C30H37F2N7O3S/c1-36-10-12-37(13-11-36)25-5-8-38(9-6-25)27-4-3-24(18-28(27)43(2,40)41)35-29-19-30(34-20-33-29)39-26(7-14-42-39)21-15-22(31)17-23(32)16-21/h3-4,15-20,25-26H,5-14H2,1-2H3,(H,33,34,35)/t26-/m1/s1.

What are the key properties of 6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-methylsulfonylphenyl]pyrimidin-4-amine?

6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-methylsulfonylphenyl]pyrimidin-4-amine has a molecular weight of 613.74 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-methylsulfonylphenyl]pyrimidin-4-amine is sourced from PubChem (CID 166135257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).