6-(4-tert-butylpiperazin-1-yl)-4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one

C28H37FN6O3 — CID 138594295

IUPAC6-(4-tert-butylpiperazin-1-yl)-4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCN1CCCc2c1nc(N1CCC3(CC1)OC(=O)c1cc(N4CCN(C(C)(C)C)CC4)cc(F)c13)[nH]c2=O
InChIInChI=1S/C28H37FN6O3/c1-27(2,3)35-14-12-33(13-15-35)18-16-20-22(21(29)17-18)28(38-25(20)37)7-10-34(11-8-28)26-30-23-19(24(36)31-26)6-5-9-32(23)4/h16-17H,5-15H2,1-4H3,(H,30,31,36)
InChIKeyZZCUSPFCADCZBQ-UHFFFAOYSA-N
MW524.64 g/mol
LogP2.88
Rot. Bonds2

About 6-(4-tert-butylpiperazin-1-yl)-4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one

6-(4-tert-butylpiperazin-1-yl)-4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one (PubChem CID 138594295) has the molecular formula C28H37FN6O3 and a molecular weight of 524.64 g/mol. Its IUPAC name is 6-(4-tert-butylpiperazin-1-yl)-4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name6-(4-tert-butylpiperazin-1-yl)-4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
PubChem CID138594295
Molecular FormulaC28H37FN6O3
Molecular Weight524.64 g/mol
Exact Mass524.29
IUPAC Name6-(4-tert-butylpiperazin-1-yl)-4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCN1CCCc2c1nc(N1CCC3(CC1)OC(=O)c1cc(N4CCN(C(C)(C)C)CC4)cc(F)c13)[nH]c2=O
InChIInChI=1S/C28H37FN6O3/c1-27(2,3)35-14-12-33(13-15-35)18-16-20-22(21(29)17-18)28(38-25(20)37)7-10-34(11-8-28)26-30-23-19(24(36)31-26)6-5-9-32(23)4/h16-17H,5-15H2,1-4H3,(H,30,31,36)
InChIKeyZZCUSPFCADCZBQ-UHFFFAOYSA-N
XLogP2.88
TPSA85.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-(4-tert-butylpiperazin-1-yl)-4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylpiperazin-1-yl)-4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The IUPAC name of 6-(4-tert-butylpiperazin-1-yl)-4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one (CID 138594295) is 6-(4-tert-butylpiperazin-1-yl)-4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one.
What is the SMILES notation for 6-(4-tert-butylpiperazin-1-yl)-4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The canonical SMILES for 6-(4-tert-butylpiperazin-1-yl)-4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one is CN1CCCc2c1nc(N1CCC3(CC1)OC(=O)c1cc(N4CCN(C(C)(C)C)CC4)cc(F)c13)[nH]c2=O.
What is the InChIKey of 6-(4-tert-butylpiperazin-1-yl)-4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The InChIKey is ZZCUSPFCADCZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN6O3/c1-27(2,3)35-14-12-33(13-15-35)18-16-20-22(21(29)17-18)28(38-25(20)37)7-10-34(11-8-28)26-30-23-19(24(36)31-26)6-5-9-32(23)4/h16-17H,5-15H2,1-4H3,(H,30,31,36).
What are the key properties of 6-(4-tert-butylpiperazin-1-yl)-4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
6-(4-tert-butylpiperazin-1-yl)-4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one has a molecular weight of 524.64 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylpiperazin-1-yl)-4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one is sourced from PubChem (CID 138594295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).