ethane;1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone

C27H42N6O4 — CID 145048099

About ethane;1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone

ethane;1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 145048099) has the molecular formula C27H42N6O4 and a molecular weight of 514.67 g/mol. Its IUPAC name is ethane;1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: ethane;1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
• PubChem CID: 145048099
• Molecular Formula: C27H42N6O4
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.33
• IUPAC Name: ethane;1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
• SMILES: CC.CNCC(O)COc1cccc(-c2nc(NC3CCOC3)c(C)c(N3CCN(C(C)=O)CC3)n2)c1
• InChI: InChI=1S/C25H36N6O4.C2H6/c1-17-23(27-20-7-12-34-15-20)28-24(29-25(17)31-10-8-30(9-11-31)18(2)32)19-5-4-6-22(13-19)35-16-21(33)14-26-3;1-2/h4-6,13,20-21,26,33H,7-12,14-16H2,1-3H3,(H,27,28,29);1-2H3
• InChIKey: DALIEZNZWXDNNJ-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 112.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone?

The IUPAC name of ethane;1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 145048099) is ethane;1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for ethane;1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone?

The canonical SMILES for ethane;1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone is CC.CNCC(O)COc1cccc(-c2nc(NC3CCOC3)c(C)c(N3CCN(C(C)=O)CC3)n2)c1.

What is the InChIKey of ethane;1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone?

The InChIKey is DALIEZNZWXDNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O4.C2H6/c1-17-23(27-20-7-12-34-15-20)28-24(29-25(17)31-10-8-30(9-11-31)18(2)32)19-5-4-6-22(13-19)35-16-21(33)14-26-3;1-2/h4-6,13,20-21,26,33H,7-12,14-16H2,1-3H3,(H,27,28,29);1-2H3.

What are the key properties of ethane;1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone?

ethane;1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 514.67 g/mol, XLogP of 2.31, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 145048099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).