N-(4-chloro-2-fluorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide

C17H17ClFN5O3 — CID 40723752

IUPACN-(4-chloro-2-fluorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
SMILESCn1c(=O)c2c(ncn2CCCC(=O)Nc2ccc(Cl)cc2F)n(C)c1=O
InChIInChI=1S/C17H17ClFN5O3/c1-22-15-14(16(26)23(2)17(22)27)24(9-20-15)7-3-4-13(25)21-12-6-5-10(18)8-11(12)19/h5-6,8-9H,3-4,7H2,1-2H3,(H,21,25)
InChIKeyIIBKMUOYPHMUIB-UHFFFAOYSA-N
MW393.81 g/mol
LogP1.65
Rot. Bonds5

About N-(4-chloro-2-fluorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide

N-(4-chloro-2-fluorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide (PubChem CID 40723752) has the molecular formula C17H17ClFN5O3 and a molecular weight of 393.81 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
PubChem CID40723752
Molecular FormulaC17H17ClFN5O3
Molecular Weight393.81 g/mol
Exact Mass393.10
IUPAC NameN-(4-chloro-2-fluorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
SMILESCn1c(=O)c2c(ncn2CCCC(=O)Nc2ccc(Cl)cc2F)n(C)c1=O
InChIInChI=1S/C17H17ClFN5O3/c1-22-15-14(16(26)23(2)17(22)27)24(9-20-15)7-3-4-13(25)21-12-6-5-10(18)8-11(12)19/h5-6,8-9H,3-4,7H2,1-2H3,(H,21,25)
InChIKeyIIBKMUOYPHMUIB-UHFFFAOYSA-N
XLogP1.65
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.81
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-5-methylphenyl)butanamide
CID 40722964
N-(2-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 40723559
4-chloro-2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-N-propan-2-ylbenzamide
CID 55807120
N-(5-chloro-2-methylphenyl)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 6494626
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylbutanamide
CID 26087298
N-(2,5-dibromophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 55611516
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-ethoxyphenyl)butanamide
CID 40511732
N-(2-chloro-4-fluorophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 16552871
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylsulfanylphenyl)butanamide
CID 26995966
N-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 3950814
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]butanamide
CID 55817608

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide (CID 40723752) is N-(4-chloro-2-fluorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide is Cn1c(=O)c2c(ncn2CCCC(=O)Nc2ccc(Cl)cc2F)n(C)c1=O.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The InChIKey is IIBKMUOYPHMUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN5O3/c1-22-15-14(16(26)23(2)17(22)27)24(9-20-15)7-3-4-13(25)21-12-6-5-10(18)8-11(12)19/h5-6,8-9H,3-4,7H2,1-2H3,(H,21,25).
What are the key properties of N-(4-chloro-2-fluorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
N-(4-chloro-2-fluorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide has a molecular weight of 393.81 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide is sourced from PubChem (CID 40723752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).