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

C28H32N4O2 — CID 157394842

IUPAC7-[[4-[4-(dimethylamino)butanoyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(C(=O)CCCN(C)C)cc1)C(=O)C2
InChIInChI=1S/C28H32N4O2/c1-19(2)23-8-5-6-9-24(23)27-29-17-22-16-26(34)32(28(22)30-27)18-20-11-13-21(14-12-20)25(33)10-7-15-31(3)4/h5-6,8-9,11-14,17,19H,7,10,15-16,18H2,1-4H3
InChIKeyBWPCTZNHUUYZMA-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.88
Rot. Bonds9

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

7-[[4-[4-(dimethylamino)butanoyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 157394842) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 7-[[4-[4-(dimethylamino)butanoyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-[[4-[4-(dimethylamino)butanoyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID157394842
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name7-[[4-[4-(dimethylamino)butanoyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(C(=O)CCCN(C)C)cc1)C(=O)C2
InChIInChI=1S/C28H32N4O2/c1-19(2)23-8-5-6-9-24(23)27-29-17-22-16-26(34)32(28(22)30-27)18-20-11-13-21(14-12-20)25(33)10-7-15-31(3)4/h5-6,8-9,11-14,17,19H,7,10,15-16,18H2,1-4H3
InChIKeyBWPCTZNHUUYZMA-UHFFFAOYSA-N
XLogP4.88
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-[[4-[(2S)-2-methylpyrrolidine-1-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 157255622
7-[[4-(1-methylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158042379
7-[[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158683627
7-[[4-(5-methyl-1-propan-2-ylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 159536722
7-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158016717
7-[[4-[(3S)-3-methylmorpholine-4-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 159951521
7-[[4-(5-methyltetrazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 160815590
7-[[4-(3-ethylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 167672376
7-[[4-[1-methyl-5-(1-methylpiperidin-4-yl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158547040
7-[[4-(4-piperidin-4-ylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 160963219
N-cyclopropyl-N-methyl-4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]benzamide;N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]benzamide;7-[[4-(3-hydroxyazetidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;N-(2-hydroxyethyl)-N-methyl-4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]benzamide;7-[[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 159917944
9-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[4-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;9-[[4-[4-[2-(dimethylamino)ethyl]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
CID 159174455

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[4-(dimethylamino)butanoyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-[[4-[4-(dimethylamino)butanoyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 157394842) is 7-[[4-[4-(dimethylamino)butanoyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-[[4-[4-(dimethylamino)butanoyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-[[4-[4-(dimethylamino)butanoyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(C(=O)CCCN(C)C)cc1)C(=O)C2.
What is the InChIKey of 7-[[4-[4-(dimethylamino)butanoyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is BWPCTZNHUUYZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-19(2)23-8-5-6-9-24(23)27-29-17-22-16-26(34)32(28(22)30-27)18-20-11-13-21(14-12-20)25(33)10-7-15-31(3)4/h5-6,8-9,11-14,17,19H,7,10,15-16,18H2,1-4H3.
What are the key properties of 7-[[4-[4-(dimethylamino)butanoyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-[[4-[4-(dimethylamino)butanoyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 456.59 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[4-(dimethylamino)butanoyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 157394842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).