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

C27H34ClFN6O5 — CID 118883689

IUPACmethyl (3R,4S)-4-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate
SMILESCNCC(O)COc1ccc(Cl)c(-c2nc(N[C@H]3CCN(C(=O)OC)C[C@H]3F)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C27H34ClFN6O5/c1-14-24(23-15(2)34-40-16(23)3)32-26(19-10-18(6-7-20(19)28)39-13-17(36)11-30-4)33-25(14)31-22-8-9-35(12-21(22)29)27(37)38-5/h6-7,10,17,21-22,30,36H,8-9,11-13H2,1-5H3,(H,31,32,33)/t17?,21-,22+/m1/s1
InChIKeyGLJHHZXERHFTOQ-RRNUJPESSA-N
MW577.06 g/mol
LogP3.93
Rot. Bonds9

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

methyl (3R,4S)-4-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate (PubChem CID 118883689) has the molecular formula C27H34ClFN6O5 and a molecular weight of 577.06 g/mol. Its IUPAC name is methyl (3R,4S)-4-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-4-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate
PubChem CID118883689
Molecular FormulaC27H34ClFN6O5
Molecular Weight577.06 g/mol
Exact Mass576.23
IUPAC Namemethyl (3R,4S)-4-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate
SMILESCNCC(O)COc1ccc(Cl)c(-c2nc(N[C@H]3CCN(C(=O)OC)C[C@H]3F)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C27H34ClFN6O5/c1-14-24(23-15(2)34-40-16(23)3)32-26(19-10-18(6-7-20(19)28)39-13-17(36)11-30-4)33-25(14)31-22-8-9-35(12-21(22)29)27(37)38-5/h6-7,10,17,21-22,30,36H,8-9,11-13H2,1-5H3,(H,31,32,33)/t17?,21-,22+/m1/s1
InChIKeyGLJHHZXERHFTOQ-RRNUJPESSA-N
XLogP3.93
TPSA134.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.06
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl (3R,4S)-4-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-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,4S)-4-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of methyl (3R,4S)-4-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate (CID 118883689) is methyl (3R,4S)-4-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for methyl (3R,4S)-4-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for methyl (3R,4S)-4-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate is CNCC(O)COc1ccc(Cl)c(-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,4S)-4-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate?
The InChIKey is GLJHHZXERHFTOQ-RRNUJPESSA-N. The full InChI is InChI=1S/C27H34ClFN6O5/c1-14-24(23-15(2)34-40-16(23)3)32-26(19-10-18(6-7-20(19)28)39-13-17(36)11-30-4)33-25(14)31-22-8-9-35(12-21(22)29)27(37)38-5/h6-7,10,17,21-22,30,36H,8-9,11-13H2,1-5H3,(H,31,32,33)/t17?,21-,22+/m1/s1.
What are the key properties of methyl (3R,4S)-4-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate?
methyl (3R,4S)-4-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate has a molecular weight of 577.06 g/mol, XLogP of 3.93, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 118883689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).