tert-butyl 4-[3,6-dimethyl-1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate

C24H31N5O5S — CID 11283457

IUPACtert-butyl 4-[3,6-dimethyl-1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1nc(OC2CCN(C(=O)OC(C)(C)C)CC2)c2c(C)nn(-c3ccc(S(C)(=O)=O)cc3)c2n1
InChIInChI=1S/C24H31N5O5S/c1-15-20-21(29(27-15)17-7-9-19(10-8-17)35(6,31)32)25-16(2)26-22(20)33-18-11-13-28(14-12-18)23(30)34-24(3,4)5/h7-10,18H,11-14H2,1-6H3
InChIKeyJEHGKJLXZUARCY-UHFFFAOYSA-N
MW501.61 g/mol
LogP3.61
Rot. Bonds4

About tert-butyl 4-[3,6-dimethyl-1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[3,6-dimethyl-1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 11283457) has the molecular formula C24H31N5O5S and a molecular weight of 501.61 g/mol. Its IUPAC name is tert-butyl 4-[3,6-dimethyl-1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3,6-dimethyl-1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID11283457
Molecular FormulaC24H31N5O5S
Molecular Weight501.61 g/mol
Exact Mass501.20
IUPAC Nametert-butyl 4-[3,6-dimethyl-1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1nc(OC2CCN(C(=O)OC(C)(C)C)CC2)c2c(C)nn(-c3ccc(S(C)(=O)=O)cc3)c2n1
InChIInChI=1S/C24H31N5O5S/c1-15-20-21(29(27-15)17-7-9-19(10-8-17)35(6,31)32)25-16(2)26-22(20)33-18-11-13-28(14-12-18)23(30)34-24(3,4)5/h7-10,18H,11-14H2,1-6H3
InChIKeyJEHGKJLXZUARCY-UHFFFAOYSA-N
XLogP3.61
TPSA116.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[3,6-dimethyl-1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3,6-dimethyl-1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3,6-dimethyl-1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 11283457) is tert-butyl 4-[3,6-dimethyl-1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3,6-dimethyl-1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3,6-dimethyl-1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1nc(OC2CCN(C(=O)OC(C)(C)C)CC2)c2c(C)nn(-c3ccc(S(C)(=O)=O)cc3)c2n1.
What is the InChIKey of tert-butyl 4-[3,6-dimethyl-1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is JEHGKJLXZUARCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O5S/c1-15-20-21(29(27-15)17-7-9-19(10-8-17)35(6,31)32)25-16(2)26-22(20)33-18-11-13-28(14-12-18)23(30)34-24(3,4)5/h7-10,18H,11-14H2,1-6H3.
What are the key properties of tert-butyl 4-[3,6-dimethyl-1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[3,6-dimethyl-1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 501.61 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3,6-dimethyl-1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 11283457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).