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

C21H25N5O5S — CID 11224944

IUPACpropan-2-yl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C21H25N5O5S/c1-14(2)30-21(27)25-10-8-16(9-11-25)31-20-18-12-24-26(19(18)22-13-23-20)15-4-6-17(7-5-15)32(3,28)29/h4-7,12-14,16H,8-11H2,1-3H3
InChIKeyWMCWRFZUFUHFRB-UHFFFAOYSA-N
MW459.53 g/mol
LogP2.61
Rot. Bonds5

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

propan-2-yl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 11224944) has the molecular formula C21H25N5O5S and a molecular weight of 459.53 g/mol. Its IUPAC name is propan-2-yl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID11224944
Molecular FormulaC21H25N5O5S
Molecular Weight459.53 g/mol
Exact Mass459.16
IUPAC Namepropan-2-yl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C21H25N5O5S/c1-14(2)30-21(27)25-10-8-16(9-11-25)31-20-18-12-24-26(19(18)22-13-23-20)15-4-6-17(7-5-15)32(3,28)29/h4-7,12-14,16H,8-11H2,1-3H3
InChIKeyWMCWRFZUFUHFRB-UHFFFAOYSA-N
XLogP2.61
TPSA116.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 11224944) is propan-2-yl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate is CC(C)OC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of propan-2-yl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is WMCWRFZUFUHFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5S/c1-14(2)30-21(27)25-10-8-16(9-11-25)31-20-18-12-24-26(19(18)22-13-23-20)15-4-6-17(7-5-15)32(3,28)29/h4-7,12-14,16H,8-11H2,1-3H3.
What are the key properties of propan-2-yl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 459.53 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 11224944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).