4-[3-[(9-methyl-8-pyridin-4-ylpurin-2-yl)amino]phenyl]butan-2-one

C21H20N6O — CID 58441921

IUPAC4-[3-[(9-methyl-8-pyridin-4-ylpurin-2-yl)amino]phenyl]butan-2-one
SMILESCC(=O)CCc1cccc(Nc2ncc3nc(-c4ccncc4)n(C)c3n2)c1
InChIInChI=1S/C21H20N6O/c1-14(28)6-7-15-4-3-5-17(12-15)24-21-23-13-18-20(26-21)27(2)19(25-18)16-8-10-22-11-9-16/h3-5,8-13H,6-7H2,1-2H3,(H,23,24,26)
InChIKeyOMYXTLHENLGTPI-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.69
Rot. Bonds6

About 4-[3-[(9-methyl-8-pyridin-4-ylpurin-2-yl)amino]phenyl]butan-2-one

4-[3-[(9-methyl-8-pyridin-4-ylpurin-2-yl)amino]phenyl]butan-2-one (PubChem CID 58441921) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is 4-[3-[(9-methyl-8-pyridin-4-ylpurin-2-yl)amino]phenyl]butan-2-one.

Molecular Properties

Compound Name4-[3-[(9-methyl-8-pyridin-4-ylpurin-2-yl)amino]phenyl]butan-2-one
PubChem CID58441921
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC Name4-[3-[(9-methyl-8-pyridin-4-ylpurin-2-yl)amino]phenyl]butan-2-one
SMILESCC(=O)CCc1cccc(Nc2ncc3nc(-c4ccncc4)n(C)c3n2)c1
InChIInChI=1S/C21H20N6O/c1-14(28)6-7-15-4-3-5-17(12-15)24-21-23-13-18-20(26-21)27(2)19(25-18)16-8-10-22-11-9-16/h3-5,8-13H,6-7H2,1-2H3,(H,23,24,26)
InChIKeyOMYXTLHENLGTPI-UHFFFAOYSA-N
XLogP3.69
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[3-[(9-methyl-8-pyridin-4-ylpurin-2-yl)amino]phenyl]butan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(9-methyl-8-pyridin-4-ylpurin-2-yl)amino]phenyl]butan-2-one?
The IUPAC name of 4-[3-[(9-methyl-8-pyridin-4-ylpurin-2-yl)amino]phenyl]butan-2-one (CID 58441921) is 4-[3-[(9-methyl-8-pyridin-4-ylpurin-2-yl)amino]phenyl]butan-2-one.
What is the SMILES notation for 4-[3-[(9-methyl-8-pyridin-4-ylpurin-2-yl)amino]phenyl]butan-2-one?
The canonical SMILES for 4-[3-[(9-methyl-8-pyridin-4-ylpurin-2-yl)amino]phenyl]butan-2-one is CC(=O)CCc1cccc(Nc2ncc3nc(-c4ccncc4)n(C)c3n2)c1.
What is the InChIKey of 4-[3-[(9-methyl-8-pyridin-4-ylpurin-2-yl)amino]phenyl]butan-2-one?
The InChIKey is OMYXTLHENLGTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O/c1-14(28)6-7-15-4-3-5-17(12-15)24-21-23-13-18-20(26-21)27(2)19(25-18)16-8-10-22-11-9-16/h3-5,8-13H,6-7H2,1-2H3,(H,23,24,26).
What are the key properties of 4-[3-[(9-methyl-8-pyridin-4-ylpurin-2-yl)amino]phenyl]butan-2-one?
4-[3-[(9-methyl-8-pyridin-4-ylpurin-2-yl)amino]phenyl]butan-2-one has a molecular weight of 372.43 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(9-methyl-8-pyridin-4-ylpurin-2-yl)amino]phenyl]butan-2-one is sourced from PubChem (CID 58441921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).