4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]-2-chloro-N-(2-methylpropyl)benzamide

C23H31ClN6O3 — CID 52704785

IUPAC4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]-2-chloro-N-(2-methylpropyl)benzamide
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CNc1ccc(C(=O)NCC(C)C)c(Cl)c1)n2CC
InChIInChI=1S/C23H31ClN6O3/c1-5-7-10-30-20-19(22(32)28-23(30)33)29(6-2)18(27-20)13-25-15-8-9-16(17(24)11-15)21(31)26-12-14(3)4/h8-9,11,14,25H,5-7,10,12-13H2,1-4H3,(H,26,31)(H,28,32,33)
InChIKeyXVJWAGFLHBGIGJ-UHFFFAOYSA-N
MW474.99 g/mol
LogP3.36
Rot. Bonds10

About 4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]-2-chloro-N-(2-methylpropyl)benzamide

4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]-2-chloro-N-(2-methylpropyl)benzamide (PubChem CID 52704785) has the molecular formula C23H31ClN6O3 and a molecular weight of 474.99 g/mol. Its IUPAC name is 4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]-2-chloro-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]-2-chloro-N-(2-methylpropyl)benzamide
PubChem CID52704785
Molecular FormulaC23H31ClN6O3
Molecular Weight474.99 g/mol
Exact Mass474.21
IUPAC Name4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]-2-chloro-N-(2-methylpropyl)benzamide
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CNc1ccc(C(=O)NCC(C)C)c(Cl)c1)n2CC
InChIInChI=1S/C23H31ClN6O3/c1-5-7-10-30-20-19(22(32)28-23(30)33)29(6-2)18(27-20)13-25-15-8-9-16(17(24)11-15)21(31)26-12-14(3)4/h8-9,11,14,25H,5-7,10,12-13H2,1-4H3,(H,26,31)(H,28,32,33)
InChIKeyXVJWAGFLHBGIGJ-UHFFFAOYSA-N
XLogP3.36
TPSA113.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]-2-chloro-N-(2-methylpropyl)benzamide with MolForge

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Related Compounds

N-[3-[1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]ethyl]phenyl]acetamide
CID 112818547
3-butyl-8-[(2,5-dimethylanilino)methyl]-7-ethylpurine-2,6-dione
CID 51224438
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2-methylpropyl)propanamide
CID 27538992
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-yloxybenzoate
CID 46606539
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 46606135
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[2-(4-nitroanilino)ethyl]propanamide
CID 41262267
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 30249723
methyl 4-[3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoylamino]benzoate
CID 26098092
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-acetamido-3-(4-chlorophenyl)propanoate
CID 55402431
3-butyl-7-ethyl-8-[[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]methyl]purine-2,6-dione
CID 55410867
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate
CID 7503949
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide
CID 55732462

Frequently Asked Questions

What is the IUPAC name of 4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]-2-chloro-N-(2-methylpropyl)benzamide?
The IUPAC name of 4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]-2-chloro-N-(2-methylpropyl)benzamide (CID 52704785) is 4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]-2-chloro-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]-2-chloro-N-(2-methylpropyl)benzamide?
The canonical SMILES for 4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]-2-chloro-N-(2-methylpropyl)benzamide is CCCCn1c(=O)[nH]c(=O)c2c1nc(CNc1ccc(C(=O)NCC(C)C)c(Cl)c1)n2CC.
What is the InChIKey of 4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]-2-chloro-N-(2-methylpropyl)benzamide?
The InChIKey is XVJWAGFLHBGIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN6O3/c1-5-7-10-30-20-19(22(32)28-23(30)33)29(6-2)18(27-20)13-25-15-8-9-16(17(24)11-15)21(31)26-12-14(3)4/h8-9,11,14,25H,5-7,10,12-13H2,1-4H3,(H,26,31)(H,28,32,33).
What are the key properties of 4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]-2-chloro-N-(2-methylpropyl)benzamide?
4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]-2-chloro-N-(2-methylpropyl)benzamide has a molecular weight of 474.99 g/mol, XLogP of 3.36, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]-2-chloro-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 52704785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).