tert-butyl 4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]piperidine-1-carboxylate

C29H31ClN4O5S — CID 90008246

IUPACtert-butyl 4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccc(OC4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc3c(Cl)ncnc32)cc1
InChIInChI=1S/C29H31ClN4O5S/c1-19-5-11-23(12-6-19)40(36,37)34-25(17-24-26(30)31-18-32-27(24)34)20-7-9-21(10-8-20)38-22-13-15-33(16-14-22)28(35)39-29(2,3)4/h5-12,17-18,22H,13-16H2,1-4H3
InChIKeyVFPJFSHAOXFONJ-UHFFFAOYSA-N
MW583.11 g/mol
LogP6.08
Rot. Bonds5

About tert-butyl 4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]piperidine-1-carboxylate (PubChem CID 90008246) has the molecular formula C29H31ClN4O5S and a molecular weight of 583.11 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]piperidine-1-carboxylate
PubChem CID90008246
Molecular FormulaC29H31ClN4O5S
Molecular Weight583.11 g/mol
Exact Mass582.17
IUPAC Nametert-butyl 4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccc(OC4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc3c(Cl)ncnc32)cc1
InChIInChI=1S/C29H31ClN4O5S/c1-19-5-11-23(12-6-19)40(36,37)34-25(17-24-26(30)31-18-32-27(24)34)20-7-9-21(10-8-20)38-22-13-15-33(16-14-22)28(35)39-29(2,3)4/h5-12,17-18,22H,13-16H2,1-4H3
InChIKeyVFPJFSHAOXFONJ-UHFFFAOYSA-N
XLogP6.08
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.11
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[5-fluoro-2-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carboxylate
CID 175700421
tert-butyl 4-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]piperidine-1-carboxylate;4-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]piperidine
CID 157276630
tert-butyl 4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-4-hydroxypiperidine-1-carboxylate
CID 90412684
tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-(4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;4-cyclopropylsulfonylphenol
CID 161197202
tert-butyl 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
CID 58270310
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
tert-butyl 3-(4-sulfamoylphenoxy)pyrrolidine-1-carboxylate
CID 167488707
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
tert-butyl 4-[4-(5-amino-2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118897275
tert-butyl 4-[2-[4-chloro-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]piperidine-1-carboxylate
CID 171417165
tert-butyl 4-[(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidine-2-carbonyl]piperazine-1-carboxylate
CID 138664930
tert-butyl 4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 175392827

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]piperidine-1-carboxylate (CID 90008246) is tert-butyl 4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2c(-c3ccc(OC4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc3c(Cl)ncnc32)cc1.
What is the InChIKey of tert-butyl 4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]piperidine-1-carboxylate?
The InChIKey is VFPJFSHAOXFONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O5S/c1-19-5-11-23(12-6-19)40(36,37)34-25(17-24-26(30)31-18-32-27(24)34)20-7-9-21(10-8-20)38-22-13-15-33(16-14-22)28(35)39-29(2,3)4/h5-12,17-18,22H,13-16H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]piperidine-1-carboxylate has a molecular weight of 583.11 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 90008246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).