1-[(2S)-4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl-[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone

C27H40N6O4 — CID 118881187

About 1-[(2S)-4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl-[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone

1-[(2S)-4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl-[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone (PubChem CID 118881187) has the molecular formula C27H40N6O4 and a molecular weight of 512.66 g/mol. Its IUPAC name is 1-[(2S)-4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl-[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl-[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone
• PubChem CID: 118881187
• Molecular Formula: C27H40N6O4
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.31
• IUPAC Name: 1-[(2S)-4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl-[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone
• SMILES: CNCC(O)COc1cccc(-c2nc(N3CCN(C(C)=O)[C@@H](C)C3)c(C)c(N(C)[C@@H]3CCOC3)n2)c1
• InChI: InChI=1S/C27H40N6O4/c1-18-15-32(10-11-33(18)20(3)34)27-19(2)26(31(5)22-9-12-36-16-22)29-25(30-27)21-7-6-8-24(13-21)37-17-23(35)14-28-4/h6-8,13,18,22-23,28,35H,9-12,14-17H2,1-5H3/t18-,22+,23?/m0/s1
• InChIKey: XSTBZYHJQYCWDA-FQCMXHLOSA-N
• XLogP: 1.69
• TPSA: 103.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl-[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone?

The IUPAC name of 1-[(2S)-4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl-[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone (CID 118881187) is 1-[(2S)-4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl-[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone.

What is the SMILES notation for 1-[(2S)-4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl-[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone?

The canonical SMILES for 1-[(2S)-4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl-[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone is CNCC(O)COc1cccc(-c2nc(N3CCN(C(C)=O)[C@@H](C)C3)c(C)c(N(C)[C@@H]3CCOC3)n2)c1.

What is the InChIKey of 1-[(2S)-4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl-[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone?

The InChIKey is XSTBZYHJQYCWDA-FQCMXHLOSA-N. The full InChI is InChI=1S/C27H40N6O4/c1-18-15-32(10-11-33(18)20(3)34)27-19(2)26(31(5)22-9-12-36-16-22)29-25(30-27)21-7-6-8-24(13-21)37-17-23(35)14-28-4/h6-8,13,18,22-23,28,35H,9-12,14-17H2,1-5H3/t18-,22+,23?/m0/s1.

What are the key properties of 1-[(2S)-4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl-[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone?

1-[(2S)-4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl-[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone has a molecular weight of 512.66 g/mol, XLogP of 1.69, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl-[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 118881187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).