3,7-dimethyl-2-piperidin-1-yl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one

C22H28N4O — CID 54582962

IUPAC3,7-dimethyl-2-piperidin-1-yl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1cc(C)c(-c2cn(C)c3nc(N4CCCCC4)n(C)c(=O)c23)c(C)c1
InChIInChI=1S/C22H28N4O/c1-14-11-15(2)18(16(3)12-14)17-13-24(4)20-19(17)21(27)25(5)22(23-20)26-9-7-6-8-10-26/h11-13H,6-10H2,1-5H3
InChIKeyJKDYFLMNAAJCRU-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.85
Rot. Bonds2

About 3,7-dimethyl-2-piperidin-1-yl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one

3,7-dimethyl-2-piperidin-1-yl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 54582962) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 3,7-dimethyl-2-piperidin-1-yl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3,7-dimethyl-2-piperidin-1-yl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID54582962
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name3,7-dimethyl-2-piperidin-1-yl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1cc(C)c(-c2cn(C)c3nc(N4CCCCC4)n(C)c(=O)c23)c(C)c1
InChIInChI=1S/C22H28N4O/c1-14-11-15(2)18(16(3)12-14)17-13-24(4)20-19(17)21(27)25(5)22(23-20)26-9-7-6-8-10-26/h11-13H,6-10H2,1-5H3
InChIKeyJKDYFLMNAAJCRU-UHFFFAOYSA-N
XLogP3.85
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-2-piperidin-1-yl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3,7-dimethyl-2-piperidin-1-yl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one (CID 54582962) is 3,7-dimethyl-2-piperidin-1-yl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3,7-dimethyl-2-piperidin-1-yl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3,7-dimethyl-2-piperidin-1-yl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one is Cc1cc(C)c(-c2cn(C)c3nc(N4CCCCC4)n(C)c(=O)c23)c(C)c1.
What is the InChIKey of 3,7-dimethyl-2-piperidin-1-yl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is JKDYFLMNAAJCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c1-14-11-15(2)18(16(3)12-14)17-13-24(4)20-19(17)21(27)25(5)22(23-20)26-9-7-6-8-10-26/h11-13H,6-10H2,1-5H3.
What are the key properties of 3,7-dimethyl-2-piperidin-1-yl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
3,7-dimethyl-2-piperidin-1-yl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 364.49 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-2-piperidin-1-yl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 54582962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).