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

C30H39N7O — CID 170673343

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

N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-4-amine (PubChem CID 170673343) has the molecular formula C30H39N7O and a molecular weight of 513.69 g/mol. Its IUPAC name is N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-4-amine
• PubChem CID: 170673343
• Molecular Formula: C30H39N7O
• Molecular Weight: 513.69 g/mol
• Exact Mass: 513.32
• IUPAC Name: N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-4-amine
• SMILES: Cc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1cc(N2OCCC2c2ccccc2)ncn1
• InChI: InChI=1S/C30H39N7O/c1-23-20-26(35-13-10-25(11-14-35)36-17-15-34(2)16-18-36)8-9-27(23)33-29-21-30(32-22-31-29)37-28(12-19-38-37)24-6-4-3-5-7-24/h3-9,20-22,25,28H,10-19H2,1-2H3,(H,31,32,33)
• InChIKey: QZWIKWNWFAXEDV-UHFFFAOYSA-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 N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-4-amine?

The IUPAC name of N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-4-amine (CID 170673343) is N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-4-amine.

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

The canonical SMILES for N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-4-amine is Cc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1cc(N2OCCC2c2ccccc2)ncn1.

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

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

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

N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-4-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 N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 170673343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).