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

C28H37ClN6O6 — CID 118883753

IUPACethyl (3S)-3-[[[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate
SMILESCCOC(=O)N1CCOC[C@@H]1CNc1nc(-c2cc(OC[C@@H](O)CNC)ccc2Cl)nc(-c2c(C)noc2C)c1C
InChIInChI=1S/C28H37ClN6O6/c1-6-39-28(37)35-9-10-38-14-19(35)12-31-26-16(2)25(24-17(3)34-41-18(24)4)32-27(33-26)22-11-21(7-8-23(22)29)40-15-20(36)13-30-5/h7-8,11,19-20,30,36H,6,9-10,12-15H2,1-5H3,(H,31,32,33)/t19-,20-/m0/s1
InChIKeyWBXOEUCDRLQBMW-PMACEKPBSA-N
MW589.09 g/mol
LogP3.61
Rot. Bonds11

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

ethyl (3S)-3-[[[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate (PubChem CID 118883753) has the molecular formula C28H37ClN6O6 and a molecular weight of 589.09 g/mol. Its IUPAC name is ethyl (3S)-3-[[[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[[[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate
PubChem CID118883753
Molecular FormulaC28H37ClN6O6
Molecular Weight589.09 g/mol
Exact Mass588.25
IUPAC Nameethyl (3S)-3-[[[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate
SMILESCCOC(=O)N1CCOC[C@@H]1CNc1nc(-c2cc(OC[C@@H](O)CNC)ccc2Cl)nc(-c2c(C)noc2C)c1C
InChIInChI=1S/C28H37ClN6O6/c1-6-39-28(37)35-9-10-38-14-19(35)12-31-26-16(2)25(24-17(3)34-41-18(24)4)32-27(33-26)22-11-21(7-8-23(22)29)40-15-20(36)13-30-5/h7-8,11,19-20,30,36H,6,9-10,12-15H2,1-5H3,(H,31,32,33)/t19-,20-/m0/s1
InChIKeyWBXOEUCDRLQBMW-PMACEKPBSA-N
XLogP3.61
TPSA144.10 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.09
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate?
The IUPAC name of ethyl (3S)-3-[[[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate (CID 118883753) is ethyl (3S)-3-[[[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[[[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate?
The canonical SMILES for ethyl (3S)-3-[[[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate is CCOC(=O)N1CCOC[C@@H]1CNc1nc(-c2cc(OC[C@@H](O)CNC)ccc2Cl)nc(-c2c(C)noc2C)c1C.
What is the InChIKey of ethyl (3S)-3-[[[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate?
The InChIKey is WBXOEUCDRLQBMW-PMACEKPBSA-N. The full InChI is InChI=1S/C28H37ClN6O6/c1-6-39-28(37)35-9-10-38-14-19(35)12-31-26-16(2)25(24-17(3)34-41-18(24)4)32-27(33-26)22-11-21(7-8-23(22)29)40-15-20(36)13-30-5/h7-8,11,19-20,30,36H,6,9-10,12-15H2,1-5H3,(H,31,32,33)/t19-,20-/m0/s1.
What are the key properties of ethyl (3S)-3-[[[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate?
ethyl (3S)-3-[[[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate has a molecular weight of 589.09 g/mol, XLogP of 3.61, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 118883753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).