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

C31H42FN5O5 — CID 147091749

IUPACtert-butyl (3S)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate
SMILESCNCC(O)COc1cccc(-c2nc(CC3CCN(C(=O)OC(C)(C)C)C[C@H]3F)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C31H42FN5O5/c1-18-26(14-21-11-12-37(16-25(21)32)30(39)41-31(4,5)6)34-29(35-28(18)27-19(2)36-42-20(27)3)22-9-8-10-24(13-22)40-17-23(38)15-33-7/h8-10,13,21,23,25,33,38H,11-12,14-17H2,1-7H3/t21?,23?,25-/m1/s1
InChIKeyBIYKLKFVCBIHCH-LQOCYXTFSA-N
MW583.71 g/mol
LogP4.82
Rot. Bonds9

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

tert-butyl (3S)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate (PubChem CID 147091749) has the molecular formula C31H42FN5O5 and a molecular weight of 583.71 g/mol. Its IUPAC name is tert-butyl (3S)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate
PubChem CID147091749
Molecular FormulaC31H42FN5O5
Molecular Weight583.71 g/mol
Exact Mass583.32
IUPAC Nametert-butyl (3S)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate
SMILESCNCC(O)COc1cccc(-c2nc(CC3CCN(C(=O)OC(C)(C)C)C[C@H]3F)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C31H42FN5O5/c1-18-26(14-21-11-12-37(16-25(21)32)30(39)41-31(4,5)6)34-29(35-28(18)27-19(2)36-42-20(27)3)22-9-8-10-24(13-22)40-17-23(38)15-33-7/h8-10,13,21,23,25,33,38H,11-12,14-17H2,1-7H3/t21?,23?,25-/m1/s1
InChIKeyBIYKLKFVCBIHCH-LQOCYXTFSA-N
XLogP4.82
TPSA122.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.71
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

Methyl 2-(2-(2-chloro-5-((R)-2-hydroxy-3-(methylamino)propoxy)phenyl)-6-(3,5-dimethylisoxazol-4-yl)-5-methylpyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 90425581
US10633389, Example 214-1a
CID 90425984
US10633389, Example 204-3
CID 90426587
US10633389, Example 258-3
CID 90453854
US10633389, Example 44-3
CID 90453966
US10633389, Example 143-1a
CID 90454043
US10633389, Example 167-3
CID 118868134
US10633389, Example 58-1a
CID 118881057
US10633389, Example 68-1a
CID 118881063
US10633389, Example 79-1a
CID 118881070
US10633389, Example 96-1a
CID 118881084
US10633389, Example 97-1a
CID 118881086

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate (CID 147091749) is tert-butyl (3S)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate is CNCC(O)COc1cccc(-c2nc(CC3CCN(C(=O)OC(C)(C)C)C[C@H]3F)c(C)c(-c3c(C)noc3C)n2)c1.
What is the InChIKey of tert-butyl (3S)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate?
The InChIKey is BIYKLKFVCBIHCH-LQOCYXTFSA-N. The full InChI is InChI=1S/C31H42FN5O5/c1-18-26(14-21-11-12-37(16-25(21)32)30(39)41-31(4,5)6)34-29(35-28(18)27-19(2)36-42-20(27)3)22-9-8-10-24(13-22)40-17-23(38)15-33-7/h8-10,13,21,23,25,33,38H,11-12,14-17H2,1-7H3/t21?,23?,25-/m1/s1.
What are the key properties of tert-butyl (3S)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate?
tert-butyl (3S)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 583.71 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 147091749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).