N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C31H38F3N7O2 — CID 164533859

About N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine

N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 164533859) has the molecular formula C31H38F3N7O2 and a molecular weight of 597.69 g/mol. Its IUPAC name is N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine
• PubChem CID: 164533859
• Molecular Formula: C31H38F3N7O2
• Molecular Weight: 597.69 g/mol
• Exact Mass: 597.30
• IUPAC Name: N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine
• SMILES: COc1cc(Nc2ncc(C(F)(F)F)c(N3OCC[C@H]3c3ccccc3)n2)ccc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C31H38F3N7O2/c1-38-15-17-39(18-16-38)24-10-13-40(14-11-24)27-9-8-23(20-28(27)42-2)36-30-35-21-25(31(32,33)34)29(37-30)41-26(12-19-43-41)22-6-4-3-5-7-22/h3-9,20-21,24,26H,10-19H2,1-2H3,(H,35,36,37)/t26-/m0/s1
• InChIKey: UBUIISAOQZDKDV-SANMLTNESA-N
• XLogP: 5.35
• TPSA: 69.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.69
LogP ≤ 5	5.35
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 N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

The IUPAC name of N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 164533859) is N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

What is the SMILES notation for N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

The canonical SMILES for N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine is COc1cc(Nc2ncc(C(F)(F)F)c(N3OCC[C@H]3c3ccccc3)n2)ccc1N1CCC(N2CCN(C)CC2)CC1.

What is the InChIKey of N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

The InChIKey is UBUIISAOQZDKDV-SANMLTNESA-N. The full InChI is InChI=1S/C31H38F3N7O2/c1-38-15-17-39(18-16-38)24-10-13-40(14-11-24)27-9-8-23(20-28(27)42-2)36-30-35-21-25(31(32,33)34)29(37-30)41-26(12-19-43-41)22-6-4-3-5-7-22/h3-9,20-21,24,26H,10-19H2,1-2H3,(H,35,36,37)/t26-/m0/s1.

What are the key properties of N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 597.69 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 164533859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).