4-[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylic acid

C26H32F2N8O4 — CID 118164280

IUPAC4-[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2nc(-c3cnc4ccc(F)cn34)nc(N3CCN(C(=O)O)CC3)c2F)C1
InChIInChI=1S/C26H32F2N8O4/c1-26(2,3)40-25(39)35-8-4-5-17(15-35)30-22-20(28)23(33-9-11-34(12-10-33)24(37)38)32-21(31-22)18-13-29-19-7-6-16(27)14-36(18)19/h6-7,13-14,17H,4-5,8-12,15H2,1-3H3,(H,37,38)(H,30,31,32)
InChIKeySKXONJNKTSXRDB-UHFFFAOYSA-N
MW558.59 g/mol
LogP3.68
Rot. Bonds4

About 4-[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylic acid

4-[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 118164280) has the molecular formula C26H32F2N8O4 and a molecular weight of 558.59 g/mol. Its IUPAC name is 4-[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylic acid
PubChem CID118164280
Molecular FormulaC26H32F2N8O4
Molecular Weight558.59 g/mol
Exact Mass558.25
IUPAC Name4-[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2nc(-c3cnc4ccc(F)cn34)nc(N3CCN(C(=O)O)CC3)c2F)C1
InChIInChI=1S/C26H32F2N8O4/c1-26(2,3)40-25(39)35-8-4-5-17(15-35)30-22-20(28)23(33-9-11-34(12-10-33)24(37)38)32-21(31-22)18-13-29-19-7-6-16(27)14-36(18)19/h6-7,13-14,17H,4-5,8-12,15H2,1-3H3,(H,37,38)(H,30,31,32)
InChIKeySKXONJNKTSXRDB-UHFFFAOYSA-N
XLogP3.68
TPSA128.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.59
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 118164280) is 4-[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylic acid is CC(C)(C)OC(=O)N1CCCC(Nc2nc(-c3cnc4ccc(F)cn34)nc(N3CCN(C(=O)O)CC3)c2F)C1.
What is the InChIKey of 4-[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is SKXONJNKTSXRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N8O4/c1-26(2,3)40-25(39)35-8-4-5-17(15-35)30-22-20(28)23(33-9-11-34(12-10-33)24(37)38)32-21(31-22)18-13-29-19-7-6-16(27)14-36(18)19/h6-7,13-14,17H,4-5,8-12,15H2,1-3H3,(H,37,38)(H,30,31,32).
What are the key properties of 4-[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylic acid?
4-[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 558.59 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 118164280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).