2-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclobutane]-4-one

C23H24N4O — CID 166461918

IUPAC2-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclobutane]-4-one
SMILESCC(C)c1ccc(-c2nccc(-c3cc4c([nH]3)C3(CCC3)CNC4=O)n2)cc1
InChIInChI=1S/C23H24N4O/c1-14(2)15-4-6-16(7-5-15)21-24-11-8-18(27-21)19-12-17-20(26-19)23(9-3-10-23)13-25-22(17)28/h4-8,11-12,14,26H,3,9-10,13H2,1-2H3,(H,25,28)
InChIKeyQKRRYMLVXPKGSI-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.43
Rot. Bonds3

About 2-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclobutane]-4-one

2-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclobutane]-4-one (PubChem CID 166461918) has the molecular formula C23H24N4O and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclobutane]-4-one.

Molecular Properties

Compound Name2-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclobutane]-4-one
PubChem CID166461918
Molecular FormulaC23H24N4O
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name2-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclobutane]-4-one
SMILESCC(C)c1ccc(-c2nccc(-c3cc4c([nH]3)C3(CCC3)CNC4=O)n2)cc1
InChIInChI=1S/C23H24N4O/c1-14(2)15-4-6-16(7-5-15)21-24-11-8-18(27-21)19-12-17-20(26-19)23(9-3-10-23)13-25-22(17)28/h4-8,11-12,14,26H,3,9-10,13H2,1-2H3,(H,25,28)
InChIKeyQKRRYMLVXPKGSI-UHFFFAOYSA-N
XLogP4.43
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclobutane]-4-one?
The IUPAC name of 2-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclobutane]-4-one (CID 166461918) is 2-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclobutane]-4-one.
What is the SMILES notation for 2-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclobutane]-4-one?
The canonical SMILES for 2-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclobutane]-4-one is CC(C)c1ccc(-c2nccc(-c3cc4c([nH]3)C3(CCC3)CNC4=O)n2)cc1.
What is the InChIKey of 2-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclobutane]-4-one?
The InChIKey is QKRRYMLVXPKGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O/c1-14(2)15-4-6-16(7-5-15)21-24-11-8-18(27-21)19-12-17-20(26-19)23(9-3-10-23)13-25-22(17)28/h4-8,11-12,14,26H,3,9-10,13H2,1-2H3,(H,25,28).
What are the key properties of 2-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclobutane]-4-one?
2-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclobutane]-4-one has a molecular weight of 372.47 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclobutane]-4-one is sourced from PubChem (CID 166461918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).