5-[4-[(9-methyl-8-pyridin-4-ylpurin-2-yl)amino]phenyl]pentan-2-one

C22H22N6O — CID 58442007

IUPAC5-[4-[(9-methyl-8-pyridin-4-ylpurin-2-yl)amino]phenyl]pentan-2-one
SMILESCC(=O)CCCc1ccc(Nc2ncc3nc(-c4ccncc4)n(C)c3n2)cc1
InChIInChI=1S/C22H22N6O/c1-15(29)4-3-5-16-6-8-18(9-7-16)25-22-24-14-19-21(27-22)28(2)20(26-19)17-10-12-23-13-11-17/h6-14H,3-5H2,1-2H3,(H,24,25,27)
InChIKeyLNPYUIVHDQBNTR-UHFFFAOYSA-N
MW386.46 g/mol
LogP4.08
Rot. Bonds7

About 5-[4-[(9-methyl-8-pyridin-4-ylpurin-2-yl)amino]phenyl]pentan-2-one

5-[4-[(9-methyl-8-pyridin-4-ylpurin-2-yl)amino]phenyl]pentan-2-one (PubChem CID 58442007) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 5-[4-[(9-methyl-8-pyridin-4-ylpurin-2-yl)amino]phenyl]pentan-2-one.

Molecular Properties

Compound Name5-[4-[(9-methyl-8-pyridin-4-ylpurin-2-yl)amino]phenyl]pentan-2-one
PubChem CID58442007
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name5-[4-[(9-methyl-8-pyridin-4-ylpurin-2-yl)amino]phenyl]pentan-2-one
SMILESCC(=O)CCCc1ccc(Nc2ncc3nc(-c4ccncc4)n(C)c3n2)cc1
InChIInChI=1S/C22H22N6O/c1-15(29)4-3-5-16-6-8-18(9-7-16)25-22-24-14-19-21(27-22)28(2)20(26-19)17-10-12-23-13-11-17/h6-14H,3-5H2,1-2H3,(H,24,25,27)
InChIKeyLNPYUIVHDQBNTR-UHFFFAOYSA-N
XLogP4.08
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(9-methyl-8-pyridin-4-ylpurin-2-yl)amino]phenyl]pentan-2-one?
The IUPAC name of 5-[4-[(9-methyl-8-pyridin-4-ylpurin-2-yl)amino]phenyl]pentan-2-one (CID 58442007) is 5-[4-[(9-methyl-8-pyridin-4-ylpurin-2-yl)amino]phenyl]pentan-2-one.
What is the SMILES notation for 5-[4-[(9-methyl-8-pyridin-4-ylpurin-2-yl)amino]phenyl]pentan-2-one?
The canonical SMILES for 5-[4-[(9-methyl-8-pyridin-4-ylpurin-2-yl)amino]phenyl]pentan-2-one is CC(=O)CCCc1ccc(Nc2ncc3nc(-c4ccncc4)n(C)c3n2)cc1.
What is the InChIKey of 5-[4-[(9-methyl-8-pyridin-4-ylpurin-2-yl)amino]phenyl]pentan-2-one?
The InChIKey is LNPYUIVHDQBNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c1-15(29)4-3-5-16-6-8-18(9-7-16)25-22-24-14-19-21(27-22)28(2)20(26-19)17-10-12-23-13-11-17/h6-14H,3-5H2,1-2H3,(H,24,25,27).
What are the key properties of 5-[4-[(9-methyl-8-pyridin-4-ylpurin-2-yl)amino]phenyl]pentan-2-one?
5-[4-[(9-methyl-8-pyridin-4-ylpurin-2-yl)amino]phenyl]pentan-2-one has a molecular weight of 386.46 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(9-methyl-8-pyridin-4-ylpurin-2-yl)amino]phenyl]pentan-2-one is sourced from PubChem (CID 58442007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).