ethyl 1,3-dimethyl-4-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylate

C20H29N5O2 — CID 133457787

IUPACethyl 1,3-dimethyl-4-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESC=C(C)CN1CCC(Nc2c(C(=O)OCC)cnc3c2c(C)nn3C)CC1
InChIInChI=1S/C20H29N5O2/c1-6-27-20(26)16-11-21-19-17(14(4)23-24(19)5)18(16)22-15-7-9-25(10-8-15)12-13(2)3/h11,15H,2,6-10,12H2,1,3-5H3,(H,21,22)
InChIKeyINPLDQSHNIRTFZ-UHFFFAOYSA-N
MW371.49 g/mol
LogP2.91
Rot. Bonds6

About ethyl 1,3-dimethyl-4-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 1,3-dimethyl-4-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 133457787) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is ethyl 1,3-dimethyl-4-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-dimethyl-4-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID133457787
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Nameethyl 1,3-dimethyl-4-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESC=C(C)CN1CCC(Nc2c(C(=O)OCC)cnc3c2c(C)nn3C)CC1
InChIInChI=1S/C20H29N5O2/c1-6-27-20(26)16-11-21-19-17(14(4)23-24(19)5)18(16)22-15-7-9-25(10-8-15)12-13(2)3/h11,15H,2,6-10,12H2,1,3-5H3,(H,21,22)
InChIKeyINPLDQSHNIRTFZ-UHFFFAOYSA-N
XLogP2.91
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-dimethyl-4-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 1,3-dimethyl-4-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylate (CID 133457787) is ethyl 1,3-dimethyl-4-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1,3-dimethyl-4-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 1,3-dimethyl-4-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylate is C=C(C)CN1CCC(Nc2c(C(=O)OCC)cnc3c2c(C)nn3C)CC1.
What is the InChIKey of ethyl 1,3-dimethyl-4-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is INPLDQSHNIRTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-6-27-20(26)16-11-21-19-17(14(4)23-24(19)5)18(16)22-15-7-9-25(10-8-15)12-13(2)3/h11,15H,2,6-10,12H2,1,3-5H3,(H,21,22).
What are the key properties of ethyl 1,3-dimethyl-4-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 1,3-dimethyl-4-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 371.49 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-dimethyl-4-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 133457787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).