tert-butyl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate

C22H27N5O5S — CID 11282871

IUPACtert-butyl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C22H27N5O5S/c1-22(2,3)32-21(28)26-11-9-16(10-12-26)31-20-18-13-25-27(19(18)23-14-24-20)15-5-7-17(8-6-15)33(4,29)30/h5-8,13-14,16H,9-12H2,1-4H3
InChIKeyLZCNLEZPKDPKSO-UHFFFAOYSA-N
MW473.56 g/mol
LogP3.00
Rot. Bonds4

About tert-butyl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 11282871) has the molecular formula C22H27N5O5S and a molecular weight of 473.56 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID11282871
Molecular FormulaC22H27N5O5S
Molecular Weight473.56 g/mol
Exact Mass473.17
IUPAC Nametert-butyl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C22H27N5O5S/c1-22(2,3)32-21(28)26-11-9-16(10-12-26)31-20-18-13-25-27(19(18)23-14-24-20)15-5-7-17(8-6-15)33(4,29)30/h5-8,13-14,16H,9-12H2,1-4H3
InChIKeyLZCNLEZPKDPKSO-UHFFFAOYSA-N
XLogP3.00
TPSA116.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

Apd-668
CID 11705608
4-[1-(2-Fluoro-4-methanesulfonyl-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy]-piperidine-1-carboxylic acid tert-butyl ester
CID 53630394
4-[1-(2-Fluoro-4-methanesulfonyl-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl]-piperidine-1-carboxylic acid tert-butyl ester
CID 53630410
1-Methylethyl 4-((7-(2-Fluoro-4-(methylsulfonyl)phenyl)-6,7-dihydro-5H-pyrrolo(2,3-d)pyrimidin-4-yl)oxy)-1-piperidinecarboxylate
CID 23653563
Pyrazolo[1,5-a]pyrimidine 9k
CID 23645573
tert-butyl 4-(3-methyl-1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate
CID 11190983
isopropyl 4-(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate
CID 11224944
isobutyl 4-(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate
CID 11271424
tert-butyl 4-(3,6-dimethyl-1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate
CID 11283457
tert-butyl 4-(3-(4-(methylsulfonyl)phenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yloxy)piperidine-1-carboxylate
CID 11465648
tert-butyl 4-(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)piperidine-1-carboxylate
CID 11751802
tetrahydrofuran-3-yl 4-(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate
CID 21897616

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 11282871) is tert-butyl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of tert-butyl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is LZCNLEZPKDPKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O5S/c1-22(2,3)32-21(28)26-11-9-16(10-12-26)31-20-18-13-25-27(19(18)23-14-24-20)15-5-7-17(8-6-15)33(4,29)30/h5-8,13-14,16H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 473.56 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 11282871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).