N-[2-(2-chlorophenyl)-3H-benzimidazol-5-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide

C24H22ClN7O3 — CID 55885683

IUPACN-[2-(2-chlorophenyl)-3H-benzimidazol-5-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
SMILESCn1c(=O)c2c(ncn2CCCC(=O)Nc2ccc3nc(-c4ccccc4Cl)[nH]c3c2)n(C)c1=O
InChIInChI=1S/C24H22ClN7O3/c1-30-22-20(23(34)31(2)24(30)35)32(13-26-22)11-5-8-19(33)27-14-9-10-17-18(12-14)29-21(28-17)15-6-3-4-7-16(15)25/h3-4,6-7,9-10,12-13H,5,8,11H2,1-2H3,(H,27,33)(H,28,29)
InChIKeyWHSDLTTWRKIKNR-UHFFFAOYSA-N
MW491.94 g/mol
LogP3.05
Rot. Bonds6

About N-[2-(2-chlorophenyl)-3H-benzimidazol-5-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide

N-[2-(2-chlorophenyl)-3H-benzimidazol-5-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide (PubChem CID 55885683) has the molecular formula C24H22ClN7O3 and a molecular weight of 491.94 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)-3H-benzimidazol-5-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)-3H-benzimidazol-5-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
PubChem CID55885683
Molecular FormulaC24H22ClN7O3
Molecular Weight491.94 g/mol
Exact Mass491.15
IUPAC NameN-[2-(2-chlorophenyl)-3H-benzimidazol-5-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
SMILESCn1c(=O)c2c(ncn2CCCC(=O)Nc2ccc3nc(-c4ccccc4Cl)[nH]c3c2)n(C)c1=O
InChIInChI=1S/C24H22ClN7O3/c1-30-22-20(23(34)31(2)24(30)35)32(13-26-22)11-5-8-19(33)27-14-9-10-17-18(12-14)29-21(28-17)15-6-3-4-7-16(15)25/h3-4,6-7,9-10,12-13H,5,8,11H2,1-2H3,(H,27,33)(H,28,29)
InChIKeyWHSDLTTWRKIKNR-UHFFFAOYSA-N
XLogP3.05
TPSA119.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.94
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-naphthalen-1-ylbutanamide
CID 26087298
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylsulfanylphenyl)butanamide
CID 26995966
2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]benzamide
CID 9399029
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(9H-fluoren-2-yl)acetamide
CID 26889875
N-(4-chloro-2-fluorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 40723752
N-[2-(2-chlorophenyl)-3H-benzimidazol-5-yl]-6-oxo-1-phenylpyridazine-3-carboxamide
CID 52692930
4-chloro-2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-N-propan-2-ylbenzamide
CID 55807120
N-[3-(4-bromoanilino)-3-oxopropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 55978201
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
N-(2,5-dibromophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 55611516

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)-3H-benzimidazol-5-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The IUPAC name of N-[2-(2-chlorophenyl)-3H-benzimidazol-5-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide (CID 55885683) is N-[2-(2-chlorophenyl)-3H-benzimidazol-5-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide.
What is the SMILES notation for N-[2-(2-chlorophenyl)-3H-benzimidazol-5-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The canonical SMILES for N-[2-(2-chlorophenyl)-3H-benzimidazol-5-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide is Cn1c(=O)c2c(ncn2CCCC(=O)Nc2ccc3nc(-c4ccccc4Cl)[nH]c3c2)n(C)c1=O.
What is the InChIKey of N-[2-(2-chlorophenyl)-3H-benzimidazol-5-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The InChIKey is WHSDLTTWRKIKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN7O3/c1-30-22-20(23(34)31(2)24(30)35)32(13-26-22)11-5-8-19(33)27-14-9-10-17-18(12-14)29-21(28-17)15-6-3-4-7-16(15)25/h3-4,6-7,9-10,12-13H,5,8,11H2,1-2H3,(H,27,33)(H,28,29).
What are the key properties of N-[2-(2-chlorophenyl)-3H-benzimidazol-5-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
N-[2-(2-chlorophenyl)-3H-benzimidazol-5-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide has a molecular weight of 491.94 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)-3H-benzimidazol-5-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide is sourced from PubChem (CID 55885683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).