ethyl (3S,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

C28H37FN6O5 — CID 118883607

IUPACethyl (3S,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
SMILESCCOC(=O)N1CC[C@@H](Nc2nc(-c3cccc(OCC(O)CNC)c3)nc(-c3c(C)noc3C)c2C)[C@@H](F)C1
InChIInChI=1S/C28H37FN6O5/c1-6-38-28(37)35-11-10-23(22(29)14-35)31-26-16(2)25(24-17(3)34-40-18(24)4)32-27(33-26)19-8-7-9-21(12-19)39-15-20(36)13-30-5/h7-9,12,20,22-23,30,36H,6,10-11,13-15H2,1-5H3,(H,31,32,33)/t20?,22-,23+/m0/s1
InChIKeyPOPKBLYCFQZDSP-XGELLPRESA-N
MW556.64 g/mol
LogP3.66
Rot. Bonds10

About ethyl (3S,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

ethyl (3S,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 118883607) has the molecular formula C28H37FN6O5 and a molecular weight of 556.64 g/mol. Its IUPAC name is ethyl (3S,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 Nameethyl (3S,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 CID118883607
Molecular FormulaC28H37FN6O5
Molecular Weight556.64 g/mol
Exact Mass556.28
IUPAC Nameethyl (3S,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
SMILESCCOC(=O)N1CC[C@@H](Nc2nc(-c3cccc(OCC(O)CNC)c3)nc(-c3c(C)noc3C)c2C)[C@@H](F)C1
InChIInChI=1S/C28H37FN6O5/c1-6-38-28(37)35-11-10-23(22(29)14-35)31-26-16(2)25(24-17(3)34-40-18(24)4)32-27(33-26)19-8-7-9-21(12-19)39-15-20(36)13-30-5/h7-9,12,20,22-23,30,36H,6,10-11,13-15H2,1-5H3,(H,31,32,33)/t20?,22-,23+/m0/s1
InChIKeyPOPKBLYCFQZDSP-XGELLPRESA-N
XLogP3.66
TPSA134.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.64
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze ethyl (3S,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 ethyl (3S,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 ethyl (3S,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 118883607) is ethyl (3S,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 ethyl (3S,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 ethyl (3S,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 CCOC(=O)N1CC[C@@H](Nc2nc(-c3cccc(OCC(O)CNC)c3)nc(-c3c(C)noc3C)c2C)[C@@H](F)C1.
What is the InChIKey of ethyl (3S,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 POPKBLYCFQZDSP-XGELLPRESA-N. The full InChI is InChI=1S/C28H37FN6O5/c1-6-38-28(37)35-11-10-23(22(29)14-35)31-26-16(2)25(24-17(3)34-40-18(24)4)32-27(33-26)19-8-7-9-21(12-19)39-15-20(36)13-30-5/h7-9,12,20,22-23,30,36H,6,10-11,13-15H2,1-5H3,(H,31,32,33)/t20?,22-,23+/m0/s1.
What are the key properties of ethyl (3S,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?
ethyl (3S,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 556.64 g/mol, XLogP of 3.66, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,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 118883607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).