ethyl 4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate

C20H24N6O3 — CID 162660588

IUPACethyl 4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ncc3c(-c4ccccc4OC)[nH]nc3n2)CC1
InChIInChI=1S/C20H24N6O3/c1-3-29-20(27)26-10-8-13(9-11-26)22-19-21-12-15-17(24-25-18(15)23-19)14-6-4-5-7-16(14)28-2/h4-7,12-13H,3,8-11H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyFPJUFWPRZNRFLZ-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.06
Rot. Bonds5

About ethyl 4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate

ethyl 4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate (PubChem CID 162660588) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is ethyl 4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate
PubChem CID162660588
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Nameethyl 4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ncc3c(-c4ccccc4OC)[nH]nc3n2)CC1
InChIInChI=1S/C20H24N6O3/c1-3-29-20(27)26-10-8-13(9-11-26)22-19-21-12-15-17(24-25-18(15)23-19)14-6-4-5-7-16(14)28-2/h4-7,12-13H,3,8-11H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyFPJUFWPRZNRFLZ-UHFFFAOYSA-N
XLogP3.06
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate (CID 162660588) is ethyl 4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2ncc3c(-c4ccccc4OC)[nH]nc3n2)CC1.
What is the InChIKey of ethyl 4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate?
The InChIKey is FPJUFWPRZNRFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-3-29-20(27)26-10-8-13(9-11-26)22-19-21-12-15-17(24-25-18(15)23-19)14-6-4-5-7-16(14)28-2/h4-7,12-13H,3,8-11H2,1-2H3,(H2,21,22,23,24,25).
What are the key properties of ethyl 4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate has a molecular weight of 396.45 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 162660588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).