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

C21H22N6O3 — CID 44514108

IUPACpropan-2-yl 4-[4-(2-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(n2ncc3c(Oc4ccccc4C#N)ncnc32)CC1
InChIInChI=1S/C21H22N6O3/c1-14(2)29-21(28)26-9-7-16(8-10-26)27-19-17(12-25-27)20(24-13-23-19)30-18-6-4-3-5-15(18)11-22/h3-6,12-14,16H,7-10H2,1-2H3
InChIKeyDOMVDSQDKVIVDI-UHFFFAOYSA-N
MW406.45 g/mol
LogP3.67
Rot. Bonds4

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

propan-2-yl 4-[4-(2-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 44514108) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is propan-2-yl 4-[4-(2-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-(2-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
PubChem CID44514108
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Namepropan-2-yl 4-[4-(2-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(n2ncc3c(Oc4ccccc4C#N)ncnc32)CC1
InChIInChI=1S/C21H22N6O3/c1-14(2)29-21(28)26-9-7-16(8-10-26)27-19-17(12-25-27)20(24-13-23-19)30-18-6-4-3-5-15(18)11-22/h3-6,12-14,16H,7-10H2,1-2H3
InChIKeyDOMVDSQDKVIVDI-UHFFFAOYSA-N
XLogP3.67
TPSA106.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

propan-2-yl 4-[4-(4-ethoxy-2-fluorophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44514107
4-[4-(4-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 69014388
propan-2-yl 4-[4-(1,5-dioxaspiro[5.5]undecan-9-yloxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 53258244
propan-2-yl 4-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
CID 44621891
propan-2-yl 4-[6-(2-cyano-4-fluorophenoxy)-5-ethynylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 140516724
propan-2-yl 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 58114316
tert-butyl 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44514684
propan-2-yl 4-[4-[(1-benzylindazol-5-yl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 53258619
tert-butyl 4-[4-[4-(dimethylaminosulfanyl)phenoxy]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 143896289
propan-2-yl 4-[5-cyano-4-[(3-cyanophenoxy)methyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 67609582
propan-2-yl 4-[1-[4-(2-methoxyethylamino)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 57496318
propan-2-yl 4-[4-[(6-chloro-2-cyano-3-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
CID 44622383

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-(2-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[4-(2-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 44514108) is propan-2-yl 4-[4-(2-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[4-(2-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[4-(2-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(n2ncc3c(Oc4ccccc4C#N)ncnc32)CC1.
What is the InChIKey of propan-2-yl 4-[4-(2-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is DOMVDSQDKVIVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-14(2)29-21(28)26-9-7-16(8-10-26)27-19-17(12-25-27)20(24-13-23-19)30-18-6-4-3-5-15(18)11-22/h3-6,12-14,16H,7-10H2,1-2H3.
What are the key properties of propan-2-yl 4-[4-(2-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
propan-2-yl 4-[4-(2-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 406.45 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-(2-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 44514108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).