tert-butyl 4-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate

C31H38ClFN4O5S — CID 58199924

IUPACtert-butyl 4-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(Cc2cccc(-c3nc(CCCc4ccc(O)c(Cl)c4)ncc3F)c2)S(C)(=O)=O)CC1
InChIInChI=1S/C31H38ClFN4O5S/c1-31(2,3)42-30(39)36-15-13-24(14-16-36)37(43(4,40)41)20-22-8-5-9-23(17-22)29-26(33)19-34-28(35-29)10-6-7-21-11-12-27(38)25(32)18-21/h5,8-9,11-12,17-19,24,38H,6-7,10,13-16,20H2,1-4H3
InChIKeyLNYLMWZZPPTOKW-UHFFFAOYSA-N
MW633.19 g/mol
LogP5.98
Rot. Bonds9

About tert-butyl 4-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate

tert-butyl 4-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate (PubChem CID 58199924) has the molecular formula C31H38ClFN4O5S and a molecular weight of 633.19 g/mol. Its IUPAC name is tert-butyl 4-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate
PubChem CID58199924
Molecular FormulaC31H38ClFN4O5S
Molecular Weight633.19 g/mol
Exact Mass632.22
IUPAC Nametert-butyl 4-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(Cc2cccc(-c3nc(CCCc4ccc(O)c(Cl)c4)ncc3F)c2)S(C)(=O)=O)CC1
InChIInChI=1S/C31H38ClFN4O5S/c1-31(2,3)42-30(39)36-15-13-24(14-16-36)37(43(4,40)41)20-22-8-5-9-23(17-22)29-26(33)19-34-28(35-29)10-6-7-21-11-12-27(38)25(32)18-21/h5,8-9,11-12,17-19,24,38H,6-7,10,13-16,20H2,1-4H3
InChIKeyLNYLMWZZPPTOKW-UHFFFAOYSA-N
XLogP5.98
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.19
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-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

Related Compounds

2-chloro-4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
CID 58199577
2-Chloro-4-[3-[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199646
Tert-butyl 4-[[3-[5-fluoro-2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate
CID 58199772
N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
CID 58199816
N-(3-aminopropyl)-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide
CID 58199839
N-[[3-[5-fluoro-2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
CID 58199866
4-[3-[4-[3-[[3-Aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]-2-chlorophenol
CID 58199909
2-chloro-4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
CID 58199950
N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
CID 58603415
Tert-butyl 4-[[3-[5-fluoro-2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate
CID 58603422
2-chloro-4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603426
Tert-butyl 4-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate
CID 58603466

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate (CID 58199924) is tert-butyl 4-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(Cc2cccc(-c3nc(CCCc4ccc(O)c(Cl)c4)ncc3F)c2)S(C)(=O)=O)CC1.
What is the InChIKey of tert-butyl 4-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate?
The InChIKey is LNYLMWZZPPTOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClFN4O5S/c1-31(2,3)42-30(39)36-15-13-24(14-16-36)37(43(4,40)41)20-22-8-5-9-23(17-22)29-26(33)19-34-28(35-29)10-6-7-21-11-12-27(38)25(32)18-21/h5,8-9,11-12,17-19,24,38H,6-7,10,13-16,20H2,1-4H3.
What are the key properties of tert-butyl 4-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate?
tert-butyl 4-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate has a molecular weight of 633.19 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 58199924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).