1-(dimethylamino)propan-2-yl 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoate;hydrochloride

C20H25ClN6O4 — CID 139887211

IUPAC1-(dimethylamino)propan-2-yl 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoate;hydrochloride
SMILESCC(CN(C)C)OC(=O)c1ccc(NC(=O)CCn2cnc3c(=O)[nH]cnc32)cc1.Cl
InChIInChI=1S/C20H24N6O4.ClH/c1-13(10-25(2)3)30-20(29)14-4-6-15(7-5-14)24-16(27)8-9-26-12-23-17-18(26)21-11-22-19(17)28;/h4-7,11-13H,8-10H2,1-3H3,(H,24,27)(H,21,22,28);1H
InChIKeyPXINCLHMFHBSBS-UHFFFAOYSA-N
MW448.91 g/mol
LogP1.68
Rot. Bonds8

About 1-(dimethylamino)propan-2-yl 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoate;hydrochloride

1-(dimethylamino)propan-2-yl 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoate;hydrochloride (PubChem CID 139887211) has the molecular formula C20H25ClN6O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is 1-(dimethylamino)propan-2-yl 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoate;hydrochloride.

Molecular Properties

Compound Name1-(dimethylamino)propan-2-yl 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoate;hydrochloride
PubChem CID139887211
Molecular FormulaC20H25ClN6O4
Molecular Weight448.91 g/mol
Exact Mass448.16
IUPAC Name1-(dimethylamino)propan-2-yl 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoate;hydrochloride
SMILESCC(CN(C)C)OC(=O)c1ccc(NC(=O)CCn2cnc3c(=O)[nH]cnc32)cc1.Cl
InChIInChI=1S/C20H24N6O4.ClH/c1-13(10-25(2)3)30-20(29)14-4-6-15(7-5-14)24-16(27)8-9-26-12-23-17-18(26)21-11-22-19(17)28;/h4-7,11-13H,8-10H2,1-3H3,(H,24,27)(H,21,22,28);1H
InChIKeyPXINCLHMFHBSBS-UHFFFAOYSA-N
XLogP1.68
TPSA122.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(dimethylamino)propan-2-yl 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoate;hydrochloride with MolForge

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Related Compounds

acetic acid;ethyl 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoate
CID 136500306
1-(dimethylamino)propan-2-yl 4-acetamidobenzoate
CID 13475783
3-(6-oxo-1H-purin-9-yl)propanoic acid
CID 135454002
4-[3-(2-amino-6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid
CID 135515441
4-[3-(2-amino-6-chloropurin-9-yl)propanoylamino]benzoic acid
CID 22987935
N-(4-acetylphenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide
CID 135647940
4-(6-oxo-1H-purin-9-yl)butylboronic acid
CID 135499551
methyl 4-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]benzoate
CID 39377823
1-(2-chloroethyl)-1-nitroso-3-[4-[(6-oxo-1H-purin-9-yl)methyl]phenyl]urea
CID 135478877
2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135647944
N-[4-(1-adamantyl)phenyl]-3-(2-amino-6-oxo-1H-purin-9-yl)propanamide
CID 176780617
propan-2-yl 4-[3-(4-ethylphenoxy)propanoylamino]benzoate
CID 108807279

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)propan-2-yl 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoate;hydrochloride?
The IUPAC name of 1-(dimethylamino)propan-2-yl 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoate;hydrochloride (CID 139887211) is 1-(dimethylamino)propan-2-yl 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoate;hydrochloride.
What is the SMILES notation for 1-(dimethylamino)propan-2-yl 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoate;hydrochloride?
The canonical SMILES for 1-(dimethylamino)propan-2-yl 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoate;hydrochloride is CC(CN(C)C)OC(=O)c1ccc(NC(=O)CCn2cnc3c(=O)[nH]cnc32)cc1.Cl.
What is the InChIKey of 1-(dimethylamino)propan-2-yl 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoate;hydrochloride?
The InChIKey is PXINCLHMFHBSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O4.ClH/c1-13(10-25(2)3)30-20(29)14-4-6-15(7-5-14)24-16(27)8-9-26-12-23-17-18(26)21-11-22-19(17)28;/h4-7,11-13H,8-10H2,1-3H3,(H,24,27)(H,21,22,28);1H.
What are the key properties of 1-(dimethylamino)propan-2-yl 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoate;hydrochloride?
1-(dimethylamino)propan-2-yl 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoate;hydrochloride has a molecular weight of 448.91 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)propan-2-yl 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoate;hydrochloride is sourced from PubChem (CID 139887211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).