tert-butyl 4-[3-methyl-1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate

C23H29N5O5S — CID 11190983

IUPACtert-butyl 4-[3-methyl-1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1nn(-c2ccc(S(C)(=O)=O)cc2)c2ncnc(OC3CCN(C(=O)OC(C)(C)C)CC3)c12
InChIInChI=1S/C23H29N5O5S/c1-15-19-20(28(26-15)16-6-8-18(9-7-16)34(5,30)31)24-14-25-21(19)32-17-10-12-27(13-11-17)22(29)33-23(2,3)4/h6-9,14,17H,10-13H2,1-5H3
InChIKeyAHNQYAZOPGIERI-UHFFFAOYSA-N
MW487.58 g/mol
LogP3.31
Rot. Bonds4

About tert-butyl 4-[3-methyl-1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[3-methyl-1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 11190983) has the molecular formula C23H29N5O5S and a molecular weight of 487.58 g/mol. Its IUPAC name is tert-butyl 4-[3-methyl-1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-methyl-1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID11190983
Molecular FormulaC23H29N5O5S
Molecular Weight487.58 g/mol
Exact Mass487.19
IUPAC Nametert-butyl 4-[3-methyl-1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1nn(-c2ccc(S(C)(=O)=O)cc2)c2ncnc(OC3CCN(C(=O)OC(C)(C)C)CC3)c12
InChIInChI=1S/C23H29N5O5S/c1-15-19-20(28(26-15)16-6-8-18(9-7-16)34(5,30)31)24-14-25-21(19)32-17-10-12-27(13-11-17)22(29)33-23(2,3)4/h6-9,14,17H,10-13H2,1-5H3
InChIKeyAHNQYAZOPGIERI-UHFFFAOYSA-N
XLogP3.31
TPSA116.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-methyl-1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-methyl-1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 11190983) is tert-butyl 4-[3-methyl-1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-methyl-1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-methyl-1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1nn(-c2ccc(S(C)(=O)=O)cc2)c2ncnc(OC3CCN(C(=O)OC(C)(C)C)CC3)c12.
What is the InChIKey of tert-butyl 4-[3-methyl-1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is AHNQYAZOPGIERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O5S/c1-15-19-20(28(26-15)16-6-8-18(9-7-16)34(5,30)31)24-14-25-21(19)32-17-10-12-27(13-11-17)22(29)33-23(2,3)4/h6-9,14,17H,10-13H2,1-5H3.
What are the key properties of tert-butyl 4-[3-methyl-1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[3-methyl-1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 487.58 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-methyl-1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 11190983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).