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

C30H39N7O — CID 164533807

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

5-methyl-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-amine (PubChem CID 164533807) has the molecular formula C30H39N7O and a molecular weight of 513.69 g/mol. Its IUPAC name is 5-methyl-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-methyl-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-amine
• PubChem CID: 164533807
• Molecular Formula: C30H39N7O
• Molecular Weight: 513.69 g/mol
• Exact Mass: 513.32
• IUPAC Name: 5-methyl-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-amine
• SMILES: Cc1cnc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2)nc1N1OCC[C@H]1c1ccccc1
• InChI: InChI=1S/C30H39N7O/c1-23-22-31-30(33-29(23)37-28(14-21-38-37)24-6-4-3-5-7-24)32-25-8-10-26(11-9-25)35-15-12-27(13-16-35)36-19-17-34(2)18-20-36/h3-11,22,27-28H,12-21H2,1-2H3,(H,31,32,33)/t28-/m0/s1
• InChIKey: VIUQDJYELBYHGL-NDEPHWFRSA-N
• XLogP: 4.63
• TPSA: 60.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.69
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-methyl-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-amine (CID 164533807) is 5-methyl-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-amine.

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

The canonical SMILES for 5-methyl-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-amine is Cc1cnc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2)nc1N1OCC[C@H]1c1ccccc1.

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

The InChIKey is VIUQDJYELBYHGL-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H39N7O/c1-23-22-31-30(33-29(23)37-28(14-21-38-37)24-6-4-3-5-7-24)32-25-8-10-26(11-9-25)35-15-12-27(13-16-35)36-19-17-34(2)18-20-36/h3-11,22,27-28H,12-21H2,1-2H3,(H,31,32,33)/t28-/m0/s1.

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

5-methyl-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-amine has a molecular weight of 513.69 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 164533807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).