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

C28H31N3O2 — CID 160864920

IUPAC7-[[4-(4-methylpentanoyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)CCC(=O)c1ccc(CN2C(=O)Cc3cnc(-c4ccccc4C(C)C)nc32)cc1
InChIInChI=1S/C28H31N3O2/c1-18(2)9-14-25(32)21-12-10-20(11-13-21)17-31-26(33)15-22-16-29-27(30-28(22)31)24-8-6-5-7-23(24)19(3)4/h5-8,10-13,16,18-19H,9,14-15,17H2,1-4H3
InChIKeyGFGOJPABIBGQKJ-UHFFFAOYSA-N
MW441.58 g/mol
LogP5.98
Rot. Bonds8

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

7-[[4-(4-methylpentanoyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 160864920) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 7-[[4-(4-methylpentanoyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-[[4-(4-methylpentanoyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID160864920
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name7-[[4-(4-methylpentanoyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)CCC(=O)c1ccc(CN2C(=O)Cc3cnc(-c4ccccc4C(C)C)nc32)cc1
InChIInChI=1S/C28H31N3O2/c1-18(2)9-14-25(32)21-12-10-20(11-13-21)17-31-26(33)15-22-16-29-27(30-28(22)31)24-8-6-5-7-23(24)19(3)4/h5-8,10-13,16,18-19H,9,14-15,17H2,1-4H3
InChIKeyGFGOJPABIBGQKJ-UHFFFAOYSA-N
XLogP5.98
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(4-methylpentanoyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-[[4-(4-methylpentanoyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 160864920) is 7-[[4-(4-methylpentanoyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-[[4-(4-methylpentanoyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-[[4-(4-methylpentanoyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is CC(C)CCC(=O)c1ccc(CN2C(=O)Cc3cnc(-c4ccccc4C(C)C)nc32)cc1.
What is the InChIKey of 7-[[4-(4-methylpentanoyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is GFGOJPABIBGQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-18(2)9-14-25(32)21-12-10-20(11-13-21)17-31-26(33)15-22-16-29-27(30-28(22)31)24-8-6-5-7-23(24)19(3)4/h5-8,10-13,16,18-19H,9,14-15,17H2,1-4H3.
What are the key properties of 7-[[4-(4-methylpentanoyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-[[4-(4-methylpentanoyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 441.58 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(4-methylpentanoyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 160864920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).