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

C28H37ClN6O5 — CID 118883989

IUPACmethyl (2R,4R)-4-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate
SMILESCNC[C@@H](O)COc1ccc(Cl)c(-c2nc(N[C@@H]3CCN(C(=O)OC)[C@H](C)C3)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C28H37ClN6O5/c1-15-11-19(9-10-35(15)28(37)38-6)31-26-16(2)25(24-17(3)34-40-18(24)4)32-27(33-26)22-12-21(7-8-23(22)29)39-14-20(36)13-30-5/h7-8,12,15,19-20,30,36H,9-11,13-14H2,1-6H3,(H,31,32,33)/t15-,19-,20-/m1/s1
InChIKeyJPALJEFLHLDMBN-CDHQVMDDSA-N
MW573.09 g/mol
LogP4.37
Rot. Bonds9

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

methyl (2R,4R)-4-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate (PubChem CID 118883989) has the molecular formula C28H37ClN6O5 and a molecular weight of 573.09 g/mol. Its IUPAC name is methyl (2R,4R)-4-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-4-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate
PubChem CID118883989
Molecular FormulaC28H37ClN6O5
Molecular Weight573.09 g/mol
Exact Mass572.25
IUPAC Namemethyl (2R,4R)-4-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate
SMILESCNC[C@@H](O)COc1ccc(Cl)c(-c2nc(N[C@@H]3CCN(C(=O)OC)[C@H](C)C3)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C28H37ClN6O5/c1-15-11-19(9-10-35(15)28(37)38-6)31-26-16(2)25(24-17(3)34-40-18(24)4)32-27(33-26)22-12-21(7-8-23(22)29)39-14-20(36)13-30-5/h7-8,12,15,19-20,30,36H,9-11,13-14H2,1-6H3,(H,31,32,33)/t15-,19-,20-/m1/s1
InChIKeyJPALJEFLHLDMBN-CDHQVMDDSA-N
XLogP4.37
TPSA134.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.09
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-4-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate?
The IUPAC name of methyl (2R,4R)-4-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate (CID 118883989) is methyl (2R,4R)-4-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for methyl (2R,4R)-4-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for methyl (2R,4R)-4-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate is CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(N[C@@H]3CCN(C(=O)OC)[C@H](C)C3)c(C)c(-c3c(C)noc3C)n2)c1.
What is the InChIKey of methyl (2R,4R)-4-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate?
The InChIKey is JPALJEFLHLDMBN-CDHQVMDDSA-N. The full InChI is InChI=1S/C28H37ClN6O5/c1-15-11-19(9-10-35(15)28(37)38-6)31-26-16(2)25(24-17(3)34-40-18(24)4)32-27(33-26)22-12-21(7-8-23(22)29)39-14-20(36)13-30-5/h7-8,12,15,19-20,30,36H,9-11,13-14H2,1-6H3,(H,31,32,33)/t15-,19-,20-/m1/s1.
What are the key properties of methyl (2R,4R)-4-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate?
methyl (2R,4R)-4-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate has a molecular weight of 573.09 g/mol, XLogP of 4.37, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-4-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 118883989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).