4-ethyl-1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyrazol-1-ylimidazo[1,2-a]pyridin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid

C27H32N8O4 — CID 66981685

IUPAC4-ethyl-1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyrazol-1-ylimidazo[1,2-a]pyridin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2ncc(-c3cc(-n4cccn4)n4cc(NC(=O)OC(C)(C)C)nc4c3)cn2)CC1
InChIInChI=1S/C27H32N8O4/c1-5-27(23(36)37)7-11-33(12-8-27)24-28-15-19(16-29-24)18-13-21-31-20(32-25(38)39-26(2,3)4)17-34(21)22(14-18)35-10-6-9-30-35/h6,9-10,13-17H,5,7-8,11-12H2,1-4H3,(H,32,38)(H,36,37)
InChIKeyYJDORKOGOBXSNQ-UHFFFAOYSA-N
MW532.61 g/mol
LogP4.41
Rot. Bonds6

About 4-ethyl-1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyrazol-1-ylimidazo[1,2-a]pyridin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid

4-ethyl-1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyrazol-1-ylimidazo[1,2-a]pyridin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 66981685) has the molecular formula C27H32N8O4 and a molecular weight of 532.61 g/mol. Its IUPAC name is 4-ethyl-1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyrazol-1-ylimidazo[1,2-a]pyridin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyrazol-1-ylimidazo[1,2-a]pyridin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID66981685
Molecular FormulaC27H32N8O4
Molecular Weight532.61 g/mol
Exact Mass532.25
IUPAC Name4-ethyl-1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyrazol-1-ylimidazo[1,2-a]pyridin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2ncc(-c3cc(-n4cccn4)n4cc(NC(=O)OC(C)(C)C)nc4c3)cn2)CC1
InChIInChI=1S/C27H32N8O4/c1-5-27(23(36)37)7-11-33(12-8-27)24-28-15-19(16-29-24)18-13-21-31-20(32-25(38)39-26(2,3)4)17-34(21)22(14-18)35-10-6-9-30-35/h6,9-10,13-17H,5,7-8,11-12H2,1-4H3,(H,32,38)(H,36,37)
InChIKeyYJDORKOGOBXSNQ-UHFFFAOYSA-N
XLogP4.41
TPSA139.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.61
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyrazol-1-ylimidazo[1,2-a]pyridin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 4-ethyl-1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyrazol-1-ylimidazo[1,2-a]pyridin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 66981685) is 4-ethyl-1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyrazol-1-ylimidazo[1,2-a]pyridin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyrazol-1-ylimidazo[1,2-a]pyridin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-ethyl-1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyrazol-1-ylimidazo[1,2-a]pyridin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid is CCC1(C(=O)O)CCN(c2ncc(-c3cc(-n4cccn4)n4cc(NC(=O)OC(C)(C)C)nc4c3)cn2)CC1.
What is the InChIKey of 4-ethyl-1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyrazol-1-ylimidazo[1,2-a]pyridin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is YJDORKOGOBXSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O4/c1-5-27(23(36)37)7-11-33(12-8-27)24-28-15-19(16-29-24)18-13-21-31-20(32-25(38)39-26(2,3)4)17-34(21)22(14-18)35-10-6-9-30-35/h6,9-10,13-17H,5,7-8,11-12H2,1-4H3,(H,32,38)(H,36,37).
What are the key properties of 4-ethyl-1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyrazol-1-ylimidazo[1,2-a]pyridin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
4-ethyl-1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyrazol-1-ylimidazo[1,2-a]pyridin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 532.61 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyrazol-1-ylimidazo[1,2-a]pyridin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 66981685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).