ethyl 4-[[3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate

C24H27N7O2 — CID 53325961

IUPACethyl 4-[[3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(C3CCCNC3)nc3c(-c4cnn(C)c4)cnn23)cc1
InChIInChI=1S/C24H27N7O2/c1-3-33-24(32)16-6-8-19(9-7-16)28-22-11-21(17-5-4-10-25-12-17)29-23-20(14-27-31(22)23)18-13-26-30(2)15-18/h6-9,11,13-15,17,25,28H,3-5,10,12H2,1-2H3
InChIKeyVISPRZALIOPZFK-UHFFFAOYSA-N
MW445.53 g/mol
LogP3.52
Rot. Bonds6

About ethyl 4-[[3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate

ethyl 4-[[3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate (PubChem CID 53325961) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is ethyl 4-[[3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate
PubChem CID53325961
Molecular FormulaC24H27N7O2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC Nameethyl 4-[[3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(C3CCCNC3)nc3c(-c4cnn(C)c4)cnn23)cc1
InChIInChI=1S/C24H27N7O2/c1-3-33-24(32)16-6-8-19(9-7-16)28-22-11-21(17-5-4-10-25-12-17)29-23-20(14-27-31(22)23)18-13-26-30(2)15-18/h6-9,11,13-15,17,25,28H,3-5,10,12H2,1-2H3
InChIKeyVISPRZALIOPZFK-UHFFFAOYSA-N
XLogP3.52
TPSA98.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate (CID 53325961) is ethyl 4-[[3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2cc(C3CCCNC3)nc3c(-c4cnn(C)c4)cnn23)cc1.
What is the InChIKey of ethyl 4-[[3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate?
The InChIKey is VISPRZALIOPZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2/c1-3-33-24(32)16-6-8-19(9-7-16)28-22-11-21(17-5-4-10-25-12-17)29-23-20(14-27-31(22)23)18-13-26-30(2)15-18/h6-9,11,13-15,17,25,28H,3-5,10,12H2,1-2H3.
What are the key properties of ethyl 4-[[3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate?
ethyl 4-[[3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate has a molecular weight of 445.53 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate is sourced from PubChem (CID 53325961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).