[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-(2,6-dichlorophenyl)acetate

C16H13Cl2N5O3 — CID 24573239

IUPAC[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-(2,6-dichlorophenyl)acetate
SMILESCC(OC(=O)Cc1c(Cl)cccc1Cl)C(=O)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C16H13Cl2N5O3/c1-8(26-12(24)5-9-10(17)3-2-4-11(9)18)16(25)23-15-13-14(20-6-19-13)21-7-22-15/h2-4,6-8H,5H2,1H3,(H2,19,20,21,22,23,25)
InChIKeyOFSDQMSHMGWENI-UHFFFAOYSA-N
MW394.22 g/mol
LogP2.77
Rot. Bonds5

About [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-(2,6-dichlorophenyl)acetate

[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-(2,6-dichlorophenyl)acetate (PubChem CID 24573239) has the molecular formula C16H13Cl2N5O3 and a molecular weight of 394.22 g/mol. Its IUPAC name is [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-(2,6-dichlorophenyl)acetate.

Molecular Properties

Compound Name[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-(2,6-dichlorophenyl)acetate
PubChem CID24573239
Molecular FormulaC16H13Cl2N5O3
Molecular Weight394.22 g/mol
Exact Mass393.04
IUPAC Name[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-(2,6-dichlorophenyl)acetate
SMILESCC(OC(=O)Cc1c(Cl)cccc1Cl)C(=O)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C16H13Cl2N5O3/c1-8(26-12(24)5-9-10(17)3-2-4-11(9)18)16(25)23-15-13-14(20-6-19-13)21-7-22-15/h2-4,6-8H,5H2,1H3,(H2,19,20,21,22,23,25)
InChIKeyOFSDQMSHMGWENI-UHFFFAOYSA-N
XLogP2.77
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.22
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2,6-dimethoxybenzoate
CID 154759303
(2S)-2-chloro-N-(7H-purin-6-yl)propanamide
CID 41214843
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 55417653
[(2R)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 1H-indole-3-carboxylate
CID 51645419
[(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-methyl-6-nitrobenzoate
CID 30091144
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 7767113
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-aminopyrazine-2-carboxylate
CID 22108606
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 42894485
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 7767207
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 2606014
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 7767193
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 7767167

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-(2,6-dichlorophenyl)acetate?
The IUPAC name of [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-(2,6-dichlorophenyl)acetate (CID 24573239) is [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-(2,6-dichlorophenyl)acetate.
What is the SMILES notation for [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-(2,6-dichlorophenyl)acetate?
The canonical SMILES for [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-(2,6-dichlorophenyl)acetate is CC(OC(=O)Cc1c(Cl)cccc1Cl)C(=O)Nc1ncnc2nc[nH]c12.
What is the InChIKey of [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-(2,6-dichlorophenyl)acetate?
The InChIKey is OFSDQMSHMGWENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N5O3/c1-8(26-12(24)5-9-10(17)3-2-4-11(9)18)16(25)23-15-13-14(20-6-19-13)21-7-22-15/h2-4,6-8H,5H2,1H3,(H2,19,20,21,22,23,25).
What are the key properties of [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-(2,6-dichlorophenyl)acetate?
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-(2,6-dichlorophenyl)acetate has a molecular weight of 394.22 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-(2,6-dichlorophenyl)acetate is sourced from PubChem (CID 24573239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).