4-chloro-2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-N-propan-2-ylbenzamide

C21H25ClN6O4 — CID 55807120

IUPAC4-chloro-2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(Cl)cc1NC(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H25ClN6O4/c1-12(2)24-19(30)14-8-7-13(22)10-15(14)25-16(29)6-5-9-28-11-23-18-17(28)20(31)27(4)21(32)26(18)3/h7-8,10-12H,5-6,9H2,1-4H3,(H,24,30)(H,25,29)
InChIKeyKITKQRYYDIHDTJ-UHFFFAOYSA-N
MW460.92 g/mol
LogP1.64
Rot. Bonds7

About 4-chloro-2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-N-propan-2-ylbenzamide

4-chloro-2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-N-propan-2-ylbenzamide (PubChem CID 55807120) has the molecular formula C21H25ClN6O4 and a molecular weight of 460.92 g/mol. Its IUPAC name is 4-chloro-2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-chloro-2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-N-propan-2-ylbenzamide
PubChem CID55807120
Molecular FormulaC21H25ClN6O4
Molecular Weight460.92 g/mol
Exact Mass460.16
IUPAC Name4-chloro-2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(Cl)cc1NC(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H25ClN6O4/c1-12(2)24-19(30)14-8-7-13(22)10-15(14)25-16(29)6-5-9-28-11-23-18-17(28)20(31)27(4)21(32)26(18)3/h7-8,10-12H,5-6,9H2,1-4H3,(H,24,30)(H,25,29)
InChIKeyKITKQRYYDIHDTJ-UHFFFAOYSA-N
XLogP1.64
TPSA120.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.92
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-chloro-2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-N-propan-2-ylbenzamide with MolForge

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Related Compounds

N-(4-chloro-2-fluorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 40723752
N-(5-chloro-2-methylphenyl)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 6494626
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-fluoro-5-methylphenyl)butanamide
CID 40722964
N-[1-(4-chlorophenyl)-2-methylpropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 24600983
2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]benzamide
CID 9399029
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylbutanamide
CID 26087298
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-ethoxyphenyl)butanamide
CID 40511732
N-(2,5-dibromophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 55611516
(4-chlorophenyl)methyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate
CID 7829349
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,6-trimethylphenyl)butanamide
CID 18775193
2-(3-aminopropanoylamino)-4-chloro-N-propan-2-ylbenzamide;hydrochloride
CID 119283724

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-N-propan-2-ylbenzamide?
The IUPAC name of 4-chloro-2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-N-propan-2-ylbenzamide (CID 55807120) is 4-chloro-2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-chloro-2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-chloro-2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(Cl)cc1NC(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 4-chloro-2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-N-propan-2-ylbenzamide?
The InChIKey is KITKQRYYDIHDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O4/c1-12(2)24-19(30)14-8-7-13(22)10-15(14)25-16(29)6-5-9-28-11-23-18-17(28)20(31)27(4)21(32)26(18)3/h7-8,10-12H,5-6,9H2,1-4H3,(H,24,30)(H,25,29).
What are the key properties of 4-chloro-2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-N-propan-2-ylbenzamide?
4-chloro-2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-N-propan-2-ylbenzamide has a molecular weight of 460.92 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 55807120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).