N-[3-(4-bromoanilino)-3-oxopropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide

C20H23BrN6O4 — CID 55978201

IUPACN-[3-(4-bromoanilino)-3-oxopropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
SMILESCn1c(=O)c2c(ncn2CCCC(=O)NCCC(=O)Nc2ccc(Br)cc2)n(C)c1=O
InChIInChI=1S/C20H23BrN6O4/c1-25-18-17(19(30)26(2)20(25)31)27(12-23-18)11-3-4-15(28)22-10-9-16(29)24-14-7-5-13(21)6-8-14/h5-8,12H,3-4,9-11H2,1-2H3,(H,22,28)(H,24,29)
InChIKeyPTPWFILNRAPHEG-UHFFFAOYSA-N
MW491.35 g/mol
LogP1.12
Rot. Bonds8

About N-[3-(4-bromoanilino)-3-oxopropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide

N-[3-(4-bromoanilino)-3-oxopropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide (PubChem CID 55978201) has the molecular formula C20H23BrN6O4 and a molecular weight of 491.35 g/mol. Its IUPAC name is N-[3-(4-bromoanilino)-3-oxopropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide.

Molecular Properties

Compound NameN-[3-(4-bromoanilino)-3-oxopropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
PubChem CID55978201
Molecular FormulaC20H23BrN6O4
Molecular Weight491.35 g/mol
Exact Mass490.10
IUPAC NameN-[3-(4-bromoanilino)-3-oxopropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
SMILESCn1c(=O)c2c(ncn2CCCC(=O)NCCC(=O)Nc2ccc(Br)cc2)n(C)c1=O
InChIInChI=1S/C20H23BrN6O4/c1-25-18-17(19(30)26(2)20(25)31)27(12-23-18)11-3-4-15(28)22-10-9-16(29)24-14-7-5-13(21)6-8-14/h5-8,12H,3-4,9-11H2,1-2H3,(H,22,28)(H,24,29)
InChIKeyPTPWFILNRAPHEG-UHFFFAOYSA-N
XLogP1.12
TPSA120.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.35
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-(4-bromoanilino)-3-oxopropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide with MolForge

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Related Compounds

4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylsulfanylphenyl)butanamide
CID 26995966
N-(2,5-dibromophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 55611516
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)butanamide
CID 86765042
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4-dimethylphenyl)sulfanylphenyl]butanamide
CID 55342907
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[4-(2-methylpropanoylamino)phenyl]methyl]butanamide
CID 55510284
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylbutanamide
CID 26087298
N-(4-bromophenyl)-3-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]propanamide
CID 55951076
N-(3-butoxypropyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 37346021
N-(2-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 40723559
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-ethoxyphenyl)butanamide
CID 40511732
2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]benzamide
CID 9399029
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,6-trimethylphenyl)butanamide
CID 18775193

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromoanilino)-3-oxopropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The IUPAC name of N-[3-(4-bromoanilino)-3-oxopropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide (CID 55978201) is N-[3-(4-bromoanilino)-3-oxopropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide.
What is the SMILES notation for N-[3-(4-bromoanilino)-3-oxopropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The canonical SMILES for N-[3-(4-bromoanilino)-3-oxopropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide is Cn1c(=O)c2c(ncn2CCCC(=O)NCCC(=O)Nc2ccc(Br)cc2)n(C)c1=O.
What is the InChIKey of N-[3-(4-bromoanilino)-3-oxopropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The InChIKey is PTPWFILNRAPHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN6O4/c1-25-18-17(19(30)26(2)20(25)31)27(12-23-18)11-3-4-15(28)22-10-9-16(29)24-14-7-5-13(21)6-8-14/h5-8,12H,3-4,9-11H2,1-2H3,(H,22,28)(H,24,29).
What are the key properties of N-[3-(4-bromoanilino)-3-oxopropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
N-[3-(4-bromoanilino)-3-oxopropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide has a molecular weight of 491.35 g/mol, XLogP of 1.12, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromoanilino)-3-oxopropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide is sourced from PubChem (CID 55978201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).