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

C27H35FN6O5 — CID 118883613

IUPACmethyl (3R,4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate
SMILESCNCC(O)COc1cccc(-c2nc(N[C@@H]3CCN(C(=O)OC)C[C@H]3F)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C27H35FN6O5/c1-15-24(23-16(2)33-39-17(23)3)31-26(18-7-6-8-20(11-18)38-14-19(35)12-29-4)32-25(15)30-22-9-10-34(13-21(22)28)27(36)37-5/h6-8,11,19,21-22,29,35H,9-10,12-14H2,1-5H3,(H,30,31,32)/t19?,21-,22-/m1/s1
InChIKeyXMAQSAHONDOTGK-CEAUUGKZSA-N
MW542.61 g/mol
LogP3.27
Rot. Bonds9

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

methyl (3R,4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate (PubChem CID 118883613) has the molecular formula C27H35FN6O5 and a molecular weight of 542.61 g/mol. Its IUPAC name is methyl (3R,4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate
PubChem CID118883613
Molecular FormulaC27H35FN6O5
Molecular Weight542.61 g/mol
Exact Mass542.27
IUPAC Namemethyl (3R,4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate
SMILESCNCC(O)COc1cccc(-c2nc(N[C@@H]3CCN(C(=O)OC)C[C@H]3F)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C27H35FN6O5/c1-15-24(23-16(2)33-39-17(23)3)31-26(18-7-6-8-20(11-18)38-14-19(35)12-29-4)32-25(15)30-22-9-10-34(13-21(22)28)27(36)37-5/h6-8,11,19,21-22,29,35H,9-10,12-14H2,1-5H3,(H,30,31,32)/t19?,21-,22-/m1/s1
InChIKeyXMAQSAHONDOTGK-CEAUUGKZSA-N
XLogP3.27
TPSA134.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.61
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of methyl (3R,4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate (CID 118883613) is methyl (3R,4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for methyl (3R,4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for methyl (3R,4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate is CNCC(O)COc1cccc(-c2nc(N[C@@H]3CCN(C(=O)OC)C[C@H]3F)c(C)c(-c3c(C)noc3C)n2)c1.
What is the InChIKey of methyl (3R,4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate?
The InChIKey is XMAQSAHONDOTGK-CEAUUGKZSA-N. The full InChI is InChI=1S/C27H35FN6O5/c1-15-24(23-16(2)33-39-17(23)3)31-26(18-7-6-8-20(11-18)38-14-19(35)12-29-4)32-25(15)30-22-9-10-34(13-21(22)28)27(36)37-5/h6-8,11,19,21-22,29,35H,9-10,12-14H2,1-5H3,(H,30,31,32)/t19?,21-,22-/m1/s1.
What are the key properties of methyl (3R,4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate?
methyl (3R,4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate has a molecular weight of 542.61 g/mol, XLogP of 3.27, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 118883613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).