ethyl 2-[[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

C29H39ClN6O5 — CID 123220093

About ethyl 2-[[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

ethyl 2-[[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 123220093) has the molecular formula C29H39ClN6O5 and a molecular weight of 587.12 g/mol. Its IUPAC name is ethyl 2-[[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 123220093
• Molecular Formula: C29H39ClN6O5
• Molecular Weight: 587.12 g/mol
• Exact Mass: 586.27
• IUPAC Name: ethyl 2-[[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
• SMILES: CCOC(=O)N1CCCCC1CNc1nc(-c2cc(OCC(O)CNC)ccc2Cl)nc(-c2c(C)noc2C)c1C
• InChI: InChI=1S/C29H39ClN6O5/c1-6-39-29(38)36-12-8-7-9-20(36)14-32-27-17(2)26(25-18(3)35-41-19(25)4)33-28(34-27)23-13-22(10-11-24(23)30)40-16-21(37)15-31-5/h10-11,13,20-21,31,37H,6-9,12,14-16H2,1-5H3,(H,32,33,34)
• InChIKey: NAVQGPQEWJHYMA-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 134.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.12
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?

The IUPAC name of ethyl 2-[[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (CID 123220093) is ethyl 2-[[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for ethyl 2-[[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?

The canonical SMILES for ethyl 2-[[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is CCOC(=O)N1CCCCC1CNc1nc(-c2cc(OCC(O)CNC)ccc2Cl)nc(-c2c(C)noc2C)c1C.

What is the InChIKey of ethyl 2-[[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?

The InChIKey is NAVQGPQEWJHYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN6O5/c1-6-39-29(38)36-12-8-7-9-20(36)14-32-27-17(2)26(25-18(3)35-41-19(25)4)33-28(34-27)23-13-22(10-11-24(23)30)40-16-21(37)15-31-5/h10-11,13,20-21,31,37H,6-9,12,14-16H2,1-5H3,(H,32,33,34).

What are the key properties of ethyl 2-[[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?

ethyl 2-[[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 587.12 g/mol, XLogP of 4.76, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 123220093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).