ethyl 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-5-pyrazol-1-ylimidazo[1,2-a]pyridin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylate

C27H33N9O3 — CID 66977336

IUPACethyl 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-5-pyrazol-1-ylimidazo[1,2-a]pyridin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCNC(=O)Nc1cn2c(-n3cccn3)cc(-c3cnc(N4CCC(CC)(C(=O)OCC)CC4)nc3)cc2n1
InChIInChI=1S/C27H33N9O3/c1-4-27(24(37)39-6-3)8-12-34(13-9-27)25-29-16-20(17-30-25)19-14-22-32-21(33-26(38)28-5-2)18-35(22)23(15-19)36-11-7-10-31-36/h7,10-11,14-18H,4-6,8-9,12-13H2,1-3H3,(H2,28,33,38)
InChIKeyCQILDTGDSNJJMJ-UHFFFAOYSA-N
MW531.62 g/mol
LogP3.68
Rot. Bonds8

About ethyl 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-5-pyrazol-1-ylimidazo[1,2-a]pyridin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylate

ethyl 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-5-pyrazol-1-ylimidazo[1,2-a]pyridin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylate (PubChem CID 66977336) has the molecular formula C27H33N9O3 and a molecular weight of 531.62 g/mol. Its IUPAC name is ethyl 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-5-pyrazol-1-ylimidazo[1,2-a]pyridin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-5-pyrazol-1-ylimidazo[1,2-a]pyridin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylate
PubChem CID66977336
Molecular FormulaC27H33N9O3
Molecular Weight531.62 g/mol
Exact Mass531.27
IUPAC Nameethyl 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-5-pyrazol-1-ylimidazo[1,2-a]pyridin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCNC(=O)Nc1cn2c(-n3cccn3)cc(-c3cnc(N4CCC(CC)(C(=O)OCC)CC4)nc3)cc2n1
InChIInChI=1S/C27H33N9O3/c1-4-27(24(37)39-6-3)8-12-34(13-9-27)25-29-16-20(17-30-25)19-14-22-32-21(33-26(38)28-5-2)18-35(22)23(15-19)36-11-7-10-31-36/h7,10-11,14-18H,4-6,8-9,12-13H2,1-3H3,(H2,28,33,38)
InChIKeyCQILDTGDSNJJMJ-UHFFFAOYSA-N
XLogP3.68
TPSA131.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.62
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-5-pyrazol-1-ylimidazo[1,2-a]pyridin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-5-pyrazol-1-ylimidazo[1,2-a]pyridin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylate (CID 66977336) is ethyl 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-5-pyrazol-1-ylimidazo[1,2-a]pyridin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-5-pyrazol-1-ylimidazo[1,2-a]pyridin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-5-pyrazol-1-ylimidazo[1,2-a]pyridin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylate is CCNC(=O)Nc1cn2c(-n3cccn3)cc(-c3cnc(N4CCC(CC)(C(=O)OCC)CC4)nc3)cc2n1.
What is the InChIKey of ethyl 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-5-pyrazol-1-ylimidazo[1,2-a]pyridin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylate?
The InChIKey is CQILDTGDSNJJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9O3/c1-4-27(24(37)39-6-3)8-12-34(13-9-27)25-29-16-20(17-30-25)19-14-22-32-21(33-26(38)28-5-2)18-35(22)23(15-19)36-11-7-10-31-36/h7,10-11,14-18H,4-6,8-9,12-13H2,1-3H3,(H2,28,33,38).
What are the key properties of ethyl 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-5-pyrazol-1-ylimidazo[1,2-a]pyridin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylate?
ethyl 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-5-pyrazol-1-ylimidazo[1,2-a]pyridin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylate has a molecular weight of 531.62 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-5-pyrazol-1-ylimidazo[1,2-a]pyridin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 66977336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).