ethyl 2-[2-[(4-butan-2-ylbenzoyl)amino]-6-chloropurin-9-yl]acetate

C20H22ClN5O3 — CID 123512932

IUPACethyl 2-[2-[(4-butan-2-ylbenzoyl)amino]-6-chloropurin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(Cl)nc(NC(=O)c3ccc(C(C)CC)cc3)nc21
InChIInChI=1S/C20H22ClN5O3/c1-4-12(3)13-6-8-14(9-7-13)19(28)25-20-23-17(21)16-18(24-20)26(11-22-16)10-15(27)29-5-2/h6-9,11-12H,4-5,10H2,1-3H3,(H,23,24,25,28)
InChIKeyXKSGVCWXDIMIKM-UHFFFAOYSA-N
MW415.88 g/mol
LogP3.81
Rot. Bonds7

About ethyl 2-[2-[(4-butan-2-ylbenzoyl)amino]-6-chloropurin-9-yl]acetate

ethyl 2-[2-[(4-butan-2-ylbenzoyl)amino]-6-chloropurin-9-yl]acetate (PubChem CID 123512932) has the molecular formula C20H22ClN5O3 and a molecular weight of 415.88 g/mol. Its IUPAC name is ethyl 2-[2-[(4-butan-2-ylbenzoyl)amino]-6-chloropurin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-butan-2-ylbenzoyl)amino]-6-chloropurin-9-yl]acetate
PubChem CID123512932
Molecular FormulaC20H22ClN5O3
Molecular Weight415.88 g/mol
Exact Mass415.14
IUPAC Nameethyl 2-[2-[(4-butan-2-ylbenzoyl)amino]-6-chloropurin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(Cl)nc(NC(=O)c3ccc(C(C)CC)cc3)nc21
InChIInChI=1S/C20H22ClN5O3/c1-4-12(3)13-6-8-14(9-7-13)19(28)25-20-23-17(21)16-18(24-20)26(11-22-16)10-15(27)29-5-2/h6-9,11-12H,4-5,10H2,1-3H3,(H,23,24,25,28)
InChIKeyXKSGVCWXDIMIKM-UHFFFAOYSA-N
XLogP3.81
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-[(4-butan-2-ylbenzoyl)amino]-6-chloropurin-9-yl]acetate with MolForge

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Related Compounds

4-[9-[7-(Hydroxyamino)-7-oxoheptyl]-6-morpholin-4-ylpurin-2-yl]benzamide
CID 118374541
4-{6-[(2-methoxyethyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}-N-methylbenzamide
CID 23645299
N-(2-cyanoethyl)-4-{6-[(2-methoxyethyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}benzamide
CID 23645300
4-{6-[(2-methoxyethyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}benzaldehyde
CID 15604545
1-(4-{6-[(2-methoxyethyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}phenyl)ethan-1-one
CID 23645297
N-[2-Chloro-9-(tetrahydro-furan-2-yl)-9H-purin-6-yl]-3-iodo-benzamide
CID 44293493
4-[(8-methyl-6-morpholin-4-ylpurin-9-yl)methyl]-N-phenylbenzamide
CID 137640957
4-[(2-amino-6-chloropurin-9-yl)methyl]-N-(2-aminophenyl)benzamide
CID 162664919
2-(6-(benzylamino)-2-(4-cyclohexylbenzamido)-9H-purin-9-yl)acetic acid
CID 53316473
2-(2-((4-cyclohexylbenzyl)amino)-6-morpholino-9H-purin-9-yl)acetic acid
CID 53321740
4-(6-morpholino-9H-purin-2-yl)benzamide
CID 46225259
2-(6-Aminopurin-7-yl)-1-(4-chlorophenyl)-3-ethoxypropan-1-one
CID 122186780

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-butan-2-ylbenzoyl)amino]-6-chloropurin-9-yl]acetate?
The IUPAC name of ethyl 2-[2-[(4-butan-2-ylbenzoyl)amino]-6-chloropurin-9-yl]acetate (CID 123512932) is ethyl 2-[2-[(4-butan-2-ylbenzoyl)amino]-6-chloropurin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-butan-2-ylbenzoyl)amino]-6-chloropurin-9-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(4-butan-2-ylbenzoyl)amino]-6-chloropurin-9-yl]acetate is CCOC(=O)Cn1cnc2c(Cl)nc(NC(=O)c3ccc(C(C)CC)cc3)nc21.
What is the InChIKey of ethyl 2-[2-[(4-butan-2-ylbenzoyl)amino]-6-chloropurin-9-yl]acetate?
The InChIKey is XKSGVCWXDIMIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O3/c1-4-12(3)13-6-8-14(9-7-13)19(28)25-20-23-17(21)16-18(24-20)26(11-22-16)10-15(27)29-5-2/h6-9,11-12H,4-5,10H2,1-3H3,(H,23,24,25,28).
What are the key properties of ethyl 2-[2-[(4-butan-2-ylbenzoyl)amino]-6-chloropurin-9-yl]acetate?
ethyl 2-[2-[(4-butan-2-ylbenzoyl)amino]-6-chloropurin-9-yl]acetate has a molecular weight of 415.88 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-butan-2-ylbenzoyl)amino]-6-chloropurin-9-yl]acetate is sourced from PubChem (CID 123512932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).