7-[(4-propanoylphenyl)methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

C25H25N3O2 — CID 158001264

IUPAC7-[(4-propanoylphenyl)methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCC(=O)c1ccc(CN2C(=O)Cc3cnc(-c4ccccc4C(C)C)nc32)cc1
InChIInChI=1S/C25H25N3O2/c1-4-22(29)18-11-9-17(10-12-18)15-28-23(30)13-19-14-26-24(27-25(19)28)21-8-6-5-7-20(21)16(2)3/h5-12,14,16H,4,13,15H2,1-3H3
InChIKeyLTNTZDCQKTWWCW-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.95
Rot. Bonds6

About 7-[(4-propanoylphenyl)methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

7-[(4-propanoylphenyl)methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 158001264) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 7-[(4-propanoylphenyl)methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-[(4-propanoylphenyl)methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID158001264
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name7-[(4-propanoylphenyl)methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCC(=O)c1ccc(CN2C(=O)Cc3cnc(-c4ccccc4C(C)C)nc32)cc1
InChIInChI=1S/C25H25N3O2/c1-4-22(29)18-11-9-17(10-12-18)15-28-23(30)13-19-14-26-24(27-25(19)28)21-8-6-5-7-20(21)16(2)3/h5-12,14,16H,4,13,15H2,1-3H3
InChIKeyLTNTZDCQKTWWCW-UHFFFAOYSA-N
XLogP4.95
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-propanoylphenyl)methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-[(4-propanoylphenyl)methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 158001264) is 7-[(4-propanoylphenyl)methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-[(4-propanoylphenyl)methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-[(4-propanoylphenyl)methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCC(=O)c1ccc(CN2C(=O)Cc3cnc(-c4ccccc4C(C)C)nc32)cc1.
What is the InChIKey of 7-[(4-propanoylphenyl)methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is LTNTZDCQKTWWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-4-22(29)18-11-9-17(10-12-18)15-28-23(30)13-19-14-26-24(27-25(19)28)21-8-6-5-7-20(21)16(2)3/h5-12,14,16H,4,13,15H2,1-3H3.
What are the key properties of 7-[(4-propanoylphenyl)methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-[(4-propanoylphenyl)methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 399.49 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-propanoylphenyl)methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 158001264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).