2-[4-[6-amino-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylacetamide;oxolane

C27H43N7O4 — CID 145048128

About 2-[4-[6-amino-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylacetamide;oxolane

2-[4-[6-amino-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylacetamide;oxolane (PubChem CID 145048128) has the molecular formula C27H43N7O4 and a molecular weight of 529.69 g/mol. Its IUPAC name is 2-[4-[6-amino-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylacetamide;oxolane.

Molecular Properties

• Compound Name: 2-[4-[6-amino-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylacetamide;oxolane
• PubChem CID: 145048128
• Molecular Formula: C27H43N7O4
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.34
• IUPAC Name: 2-[4-[6-amino-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylacetamide;oxolane
• SMILES: C1CCOC1.CNCC(O)COc1cccc(-c2nc(N)c(C)c(N3CCN(CC(=O)N(C)C)CC3)n2)c1
• InChI: InChI=1S/C23H35N7O3.C4H8O/c1-16-21(24)26-22(17-6-5-7-19(12-17)33-15-18(31)13-25-2)27-23(16)30-10-8-29(9-11-30)14-20(32)28(3)4;1-2-4-5-3-1/h5-7,12,18,25,31H,8-11,13-15H2,1-4H3,(H2,24,26,27);1-4H2
• InChIKey: GZYMSJVXOLWAMM-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 129.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.69
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-amino-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylacetamide;oxolane?

The IUPAC name of 2-[4-[6-amino-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylacetamide;oxolane (CID 145048128) is 2-[4-[6-amino-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylacetamide;oxolane.

What is the SMILES notation for 2-[4-[6-amino-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylacetamide;oxolane?

The canonical SMILES for 2-[4-[6-amino-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylacetamide;oxolane is C1CCOC1.CNCC(O)COc1cccc(-c2nc(N)c(C)c(N3CCN(CC(=O)N(C)C)CC3)n2)c1.

What is the InChIKey of 2-[4-[6-amino-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylacetamide;oxolane?

The InChIKey is GZYMSJVXOLWAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O3.C4H8O/c1-16-21(24)26-22(17-6-5-7-19(12-17)33-15-18(31)13-25-2)27-23(16)30-10-8-29(9-11-30)14-20(32)28(3)4;1-2-4-5-3-1/h5-7,12,18,25,31H,8-11,13-15H2,1-4H3,(H2,24,26,27);1-4H2.

What are the key properties of 2-[4-[6-amino-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylacetamide;oxolane?

2-[4-[6-amino-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylacetamide;oxolane has a molecular weight of 529.69 g/mol, XLogP of 1.00, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-amino-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylacetamide;oxolane is sourced from PubChem (CID 145048128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).