tert-butyl 4-[4-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyphenyl]-3-fluoropiperidine-1-carboxylate

C32H37FN6O5S — CID 163246873

IUPACtert-butyl 4-[4-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyphenyl]-3-fluoropiperidine-1-carboxylate
SMILESCc1cccc(C)c1-c1cc(Oc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3F)cc2)nc(NS(=O)(=O)c2cnn(C)c2)n1
InChIInChI=1S/C32H37FN6O5S/c1-20-8-7-9-21(2)29(20)27-16-28(36-30(35-27)37-45(41,42)24-17-34-38(6)18-24)43-23-12-10-22(11-13-23)25-14-15-39(19-26(25)33)31(40)44-32(3,4)5/h7-13,16-18,25-26H,14-15,19H2,1-6H3,(H,35,36,37)
InChIKeyINUGITKONGRJDG-UHFFFAOYSA-N
MW636.75 g/mol
LogP6.15
Rot. Bonds7

About tert-butyl 4-[4-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyphenyl]-3-fluoropiperidine-1-carboxylate

tert-butyl 4-[4-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyphenyl]-3-fluoropiperidine-1-carboxylate (PubChem CID 163246873) has the molecular formula C32H37FN6O5S and a molecular weight of 636.75 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyphenyl]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyphenyl]-3-fluoropiperidine-1-carboxylate
PubChem CID163246873
Molecular FormulaC32H37FN6O5S
Molecular Weight636.75 g/mol
Exact Mass636.25
IUPAC Nametert-butyl 4-[4-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyphenyl]-3-fluoropiperidine-1-carboxylate
SMILESCc1cccc(C)c1-c1cc(Oc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3F)cc2)nc(NS(=O)(=O)c2cnn(C)c2)n1
InChIInChI=1S/C32H37FN6O5S/c1-20-8-7-9-21(2)29(20)27-16-28(36-30(35-27)37-45(41,42)24-17-34-38(6)18-24)43-23-12-10-22(11-13-23)25-14-15-39(19-26(25)33)31(40)44-32(3,4)5/h7-13,16-18,25-26H,14-15,19H2,1-6H3,(H,35,36,37)
InChIKeyINUGITKONGRJDG-UHFFFAOYSA-N
XLogP6.15
TPSA128.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.75
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[4-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyphenyl]-3-fluoropiperidine-1-carboxylate with MolForge

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Related Compounds

US10239869, Example 8
CID 126668464
US10239869, Example 16
CID 126668795
US10239869, Example 7
CID 126650356
US10239869, Example 15
CID 126649832
US10239869, Example 29
CID 126650586
US10239869, Example 30
CID 135193611
4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(4-methylpyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 135184670
4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 135184699
N-(5-fluoropyrimidin-2-yl)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
CID 135184702
1-methyl-N-[4-[4-(1-methylpiperidin-4-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide
CID 163246831
N-[4-(2,6-dimethylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163246836
1-methyl-N-[4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide
CID 163246845

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyphenyl]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyphenyl]-3-fluoropiperidine-1-carboxylate (CID 163246873) is tert-butyl 4-[4-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyphenyl]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyphenyl]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyphenyl]-3-fluoropiperidine-1-carboxylate is Cc1cccc(C)c1-c1cc(Oc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3F)cc2)nc(NS(=O)(=O)c2cnn(C)c2)n1.
What is the InChIKey of tert-butyl 4-[4-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyphenyl]-3-fluoropiperidine-1-carboxylate?
The InChIKey is INUGITKONGRJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN6O5S/c1-20-8-7-9-21(2)29(20)27-16-28(36-30(35-27)37-45(41,42)24-17-34-38(6)18-24)43-23-12-10-22(11-13-23)25-14-15-39(19-26(25)33)31(40)44-32(3,4)5/h7-13,16-18,25-26H,14-15,19H2,1-6H3,(H,35,36,37).
What are the key properties of tert-butyl 4-[4-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyphenyl]-3-fluoropiperidine-1-carboxylate?
tert-butyl 4-[4-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyphenyl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 636.75 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyphenyl]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 163246873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).