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

C22H27N5O5S — CID 11271424

IUPAC2-methylpropyl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C22H27N5O5S/c1-15(2)13-31-22(28)26-10-8-17(9-11-26)32-21-19-12-25-27(20(19)23-14-24-21)16-4-6-18(7-5-16)33(3,29)30/h4-7,12,14-15,17H,8-11,13H2,1-3H3
InChIKeyCZAVZXWEZRFGSK-UHFFFAOYSA-N
MW473.56 g/mol
LogP2.85
Rot. Bonds6

About 2-methylpropyl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate

2-methylpropyl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 11271424) has the molecular formula C22H27N5O5S and a molecular weight of 473.56 g/mol. Its IUPAC name is 2-methylpropyl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID11271424
Molecular FormulaC22H27N5O5S
Molecular Weight473.56 g/mol
Exact Mass473.17
IUPAC Name2-methylpropyl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C22H27N5O5S/c1-15(2)13-31-22(28)26-10-8-17(9-11-26)32-21-19-12-25-27(20(19)23-14-24-21)16-4-6-18(7-5-16)33(3,29)30/h4-7,12,14-15,17H,8-11,13H2,1-3H3
InChIKeyCZAVZXWEZRFGSK-UHFFFAOYSA-N
XLogP2.85
TPSA116.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 11271424) is 2-methylpropyl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate is CC(C)COC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of 2-methylpropyl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is CZAVZXWEZRFGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O5S/c1-15(2)13-31-22(28)26-10-8-17(9-11-26)32-21-19-12-25-27(20(19)23-14-24-21)16-4-6-18(7-5-16)33(3,29)30/h4-7,12,14-15,17H,8-11,13H2,1-3H3.
What are the key properties of 2-methylpropyl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
2-methylpropyl 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 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 11271424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).