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

C28H34N8O4 — CID 123958337

IUPACethyl 4-ethyl-1-[5-[2-(propan-2-yloxycarbonylamino)-5-pyrazol-1-ylimidazo[1,2-a]pyridin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(CC)CCN(c2ncc(-c3cc(-n4cccn4)n4cc(NC(=O)OC(C)C)nc4c3)cn2)CC1
InChIInChI=1S/C28H34N8O4/c1-5-28(25(37)39-6-2)8-12-34(13-9-28)26-29-16-21(17-30-26)20-14-23-32-22(33-27(38)40-19(3)4)18-35(23)24(15-20)36-11-7-10-31-36/h7,10-11,14-19H,5-6,8-9,12-13H2,1-4H3,(H,33,38)
InChIKeyGWPYHHSUPINYLQ-UHFFFAOYSA-N
MW546.63 g/mol
LogP4.49
Rot. Bonds8

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

ethyl 4-ethyl-1-[5-[2-(propan-2-yloxycarbonylamino)-5-pyrazol-1-ylimidazo[1,2-a]pyridin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylate (PubChem CID 123958337) has the molecular formula C28H34N8O4 and a molecular weight of 546.63 g/mol. Its IUPAC name is ethyl 4-ethyl-1-[5-[2-(propan-2-yloxycarbonylamino)-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-(propan-2-yloxycarbonylamino)-5-pyrazol-1-ylimidazo[1,2-a]pyridin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylate
PubChem CID123958337
Molecular FormulaC28H34N8O4
Molecular Weight546.63 g/mol
Exact Mass546.27
IUPAC Nameethyl 4-ethyl-1-[5-[2-(propan-2-yloxycarbonylamino)-5-pyrazol-1-ylimidazo[1,2-a]pyridin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(CC)CCN(c2ncc(-c3cc(-n4cccn4)n4cc(NC(=O)OC(C)C)nc4c3)cn2)CC1
InChIInChI=1S/C28H34N8O4/c1-5-28(25(37)39-6-2)8-12-34(13-9-28)26-29-16-21(17-30-26)20-14-23-32-22(33-27(38)40-19(3)4)18-35(23)24(15-20)36-11-7-10-31-36/h7,10-11,14-19H,5-6,8-9,12-13H2,1-4H3,(H,33,38)
InChIKeyGWPYHHSUPINYLQ-UHFFFAOYSA-N
XLogP4.49
TPSA128.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.63
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 4-ethyl-1-[5-[2-(propan-2-yloxycarbonylamino)-5-pyrazol-1-ylimidazo[1,2-a]pyridin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-1-[5-[2-(propan-2-yloxycarbonylamino)-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-(propan-2-yloxycarbonylamino)-5-pyrazol-1-ylimidazo[1,2-a]pyridin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylate (CID 123958337) is ethyl 4-ethyl-1-[5-[2-(propan-2-yloxycarbonylamino)-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-(propan-2-yloxycarbonylamino)-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-(propan-2-yloxycarbonylamino)-5-pyrazol-1-ylimidazo[1,2-a]pyridin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1(CC)CCN(c2ncc(-c3cc(-n4cccn4)n4cc(NC(=O)OC(C)C)nc4c3)cn2)CC1.
What is the InChIKey of ethyl 4-ethyl-1-[5-[2-(propan-2-yloxycarbonylamino)-5-pyrazol-1-ylimidazo[1,2-a]pyridin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylate?
The InChIKey is GWPYHHSUPINYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O4/c1-5-28(25(37)39-6-2)8-12-34(13-9-28)26-29-16-21(17-30-26)20-14-23-32-22(33-27(38)40-19(3)4)18-35(23)24(15-20)36-11-7-10-31-36/h7,10-11,14-19H,5-6,8-9,12-13H2,1-4H3,(H,33,38).
What are the key properties of ethyl 4-ethyl-1-[5-[2-(propan-2-yloxycarbonylamino)-5-pyrazol-1-ylimidazo[1,2-a]pyridin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylate?
ethyl 4-ethyl-1-[5-[2-(propan-2-yloxycarbonylamino)-5-pyrazol-1-ylimidazo[1,2-a]pyridin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylate has a molecular weight of 546.63 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-1-[5-[2-(propan-2-yloxycarbonylamino)-5-pyrazol-1-ylimidazo[1,2-a]pyridin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 123958337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).