ethyl 2-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carbonyl]amino]benzoate

C22H24N6O3 — CID 56724666

IUPACethyl 2-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C1CCCN(c2cc(-n3cccn3)ncn2)C1
InChIInChI=1S/C22H24N6O3/c1-2-31-22(30)17-8-3-4-9-18(17)26-21(29)16-7-5-11-27(14-16)19-13-20(24-15-23-19)28-12-6-10-25-28/h3-4,6,8-10,12-13,15-16H,2,5,7,11,14H2,1H3,(H,26,29)
InChIKeyBSQTWOOWJIDKNI-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.69
Rot. Bonds6

About ethyl 2-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carbonyl]amino]benzoate

ethyl 2-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carbonyl]amino]benzoate (PubChem CID 56724666) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is ethyl 2-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carbonyl]amino]benzoate
PubChem CID56724666
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Nameethyl 2-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C1CCCN(c2cc(-n3cccn3)ncn2)C1
InChIInChI=1S/C22H24N6O3/c1-2-31-22(30)17-8-3-4-9-18(17)26-21(29)16-7-5-11-27(14-16)19-13-20(24-15-23-19)28-12-6-10-25-28/h3-4,6,8-10,12-13,15-16H,2,5,7,11,14H2,1H3,(H,26,29)
InChIKeyBSQTWOOWJIDKNI-UHFFFAOYSA-N
XLogP2.69
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carbonyl]amino]benzoate (CID 56724666) is ethyl 2-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)C1CCCN(c2cc(-n3cccn3)ncn2)C1.
What is the InChIKey of ethyl 2-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carbonyl]amino]benzoate?
The InChIKey is BSQTWOOWJIDKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-2-31-22(30)17-8-3-4-9-18(17)26-21(29)16-7-5-11-27(14-16)19-13-20(24-15-23-19)28-12-6-10-25-28/h3-4,6,8-10,12-13,15-16H,2,5,7,11,14H2,1H3,(H,26,29).
What are the key properties of ethyl 2-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carbonyl]amino]benzoate?
ethyl 2-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carbonyl]amino]benzoate has a molecular weight of 420.47 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 56724666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).