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

C34H41N7O2 — CID 170673328

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

N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-(3-naphthalen-1-yl-1,2-oxazolidin-2-yl)pyrimidin-4-amine (PubChem CID 170673328) has the molecular formula C34H41N7O2 and a molecular weight of 579.75 g/mol. Its IUPAC name is N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-(3-naphthalen-1-yl-1,2-oxazolidin-2-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-(3-naphthalen-1-yl-1,2-oxazolidin-2-yl)pyrimidin-4-amine
• PubChem CID: 170673328
• Molecular Formula: C34H41N7O2
• Molecular Weight: 579.75 g/mol
• Exact Mass: 579.33
• IUPAC Name: N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-(3-naphthalen-1-yl-1,2-oxazolidin-2-yl)pyrimidin-4-amine
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1cc(N2OCCC2c2cccc3ccccc23)ncn1
• InChI: InChI=1S/C34H41N7O2/c1-38-17-19-40(20-18-38)26-12-15-39(16-13-26)27-10-11-30(32(22-27)42-2)37-33-23-34(36-24-35-33)41-31(14-21-43-41)29-9-5-7-25-6-3-4-8-28(25)29/h3-11,22-24,26,31H,12-21H2,1-2H3,(H,35,36,37)
• InChIKey: NLJOGBZEQGELAF-UHFFFAOYSA-N
• XLogP: 5.48
• 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	579.75
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-(3-naphthalen-1-yl-1,2-oxazolidin-2-yl)pyrimidin-4-amine (CID 170673328) is N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-(3-naphthalen-1-yl-1,2-oxazolidin-2-yl)pyrimidin-4-amine.

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

The canonical SMILES for N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-(3-naphthalen-1-yl-1,2-oxazolidin-2-yl)pyrimidin-4-amine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1cc(N2OCCC2c2cccc3ccccc23)ncn1.

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

The InChIKey is NLJOGBZEQGELAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N7O2/c1-38-17-19-40(20-18-38)26-12-15-39(16-13-26)27-10-11-30(32(22-27)42-2)37-33-23-34(36-24-35-33)41-31(14-21-43-41)29-9-5-7-25-6-3-4-8-28(25)29/h3-11,22-24,26,31H,12-21H2,1-2H3,(H,35,36,37).

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

N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-(3-naphthalen-1-yl-1,2-oxazolidin-2-yl)pyrimidin-4-amine has a molecular weight of 579.75 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-(3-naphthalen-1-yl-1,2-oxazolidin-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 170673328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).