ethyl 4-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate

C19H21ClN6O2 — CID 1314791

IUPACethyl 4-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ncnc3c2cnn3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H21ClN6O2/c1-2-28-19(27)25-9-7-14(8-10-25)24-17-16-11-23-26(18(16)22-12-21-17)15-5-3-13(20)4-6-15/h3-6,11-12,14H,2,7-10H2,1H3,(H,21,22,24)
InChIKeyYAELHOQEUVJCAR-UHFFFAOYSA-N
MW400.87 g/mol
LogP3.50
Rot. Bonds4

About ethyl 4-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate

ethyl 4-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 1314791) has the molecular formula C19H21ClN6O2 and a molecular weight of 400.87 g/mol. Its IUPAC name is ethyl 4-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID1314791
Molecular FormulaC19H21ClN6O2
Molecular Weight400.87 g/mol
Exact Mass400.14
IUPAC Nameethyl 4-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ncnc3c2cnn3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H21ClN6O2/c1-2-28-19(27)25-9-7-14(8-10-25)24-17-16-11-23-26(18(16)22-12-21-17)15-5-3-13(20)4-6-15/h3-6,11-12,14H,2,7-10H2,1H3,(H,21,22,24)
InChIKeyYAELHOQEUVJCAR-UHFFFAOYSA-N
XLogP3.50
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 1314791) is ethyl 4-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2ncnc3c2cnn3-c2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl 4-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is YAELHOQEUVJCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O2/c1-2-28-19(27)25-9-7-14(8-10-25)24-17-16-11-23-26(18(16)22-12-21-17)15-5-3-13(20)4-6-15/h3-6,11-12,14H,2,7-10H2,1H3,(H,21,22,24).
What are the key properties of ethyl 4-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 400.87 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 1314791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).