ethyl 2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]acetate

C22H19N5O3 — CID 155569001

IUPACethyl 2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(NC(=O)c3cccc(-c4ccccc4)c3)ncnc21
InChIInChI=1S/C22H19N5O3/c1-2-30-18(28)12-27-14-25-19-20(23-13-24-21(19)27)26-22(29)17-10-6-9-16(11-17)15-7-4-3-5-8-15/h3-11,13-14H,2,12H2,1H3,(H,23,24,26,29)
InChIKeyUBFALLCUHFSASN-UHFFFAOYSA-N
MW401.43 g/mol
LogP3.31
Rot. Bonds6

About ethyl 2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]acetate

ethyl 2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]acetate (PubChem CID 155569001) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is ethyl 2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]acetate
PubChem CID155569001
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC Nameethyl 2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(NC(=O)c3cccc(-c4ccccc4)c3)ncnc21
InChIInChI=1S/C22H19N5O3/c1-2-30-18(28)12-27-14-25-19-20(23-13-24-21(19)27)26-22(29)17-10-6-9-16(11-17)15-7-4-3-5-8-15/h3-11,13-14H,2,12H2,1H3,(H,23,24,26,29)
InChIKeyUBFALLCUHFSASN-UHFFFAOYSA-N
XLogP3.31
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[9-[7-(Hydroxyamino)-7-oxoheptyl]-6-morpholin-4-ylpurin-2-yl]benzamide
CID 118374540
4-[9-[7-(Hydroxyamino)-7-oxoheptyl]-6-morpholin-4-ylpurin-2-yl]benzamide
CID 118374541
[4-(6-amino-7H-purin-8-yl)piperazin-1-yl]-phenylmethanone
CID 646253
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-[[(2-amino-9-butylpurin-6-yl)amino]methyl]-N-(2-aminophenyl)benzamide
CID 10296337
3-phenyl-N-(7H-purin-6-yl)benzamide
CID 91669228
N-[6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-yl]benzamide
CID 142588365
(E)-N-hydroxy-3-[3-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide
CID 155538438
(E)-3-[3-[[(9-ethyl-2-morpholin-4-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 155550660
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]acetate?
The IUPAC name of ethyl 2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]acetate (CID 155569001) is ethyl 2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]acetate?
The canonical SMILES for ethyl 2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]acetate is CCOC(=O)Cn1cnc2c(NC(=O)c3cccc(-c4ccccc4)c3)ncnc21.
What is the InChIKey of ethyl 2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]acetate?
The InChIKey is UBFALLCUHFSASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3/c1-2-30-18(28)12-27-14-25-19-20(23-13-24-21(19)27)26-22(29)17-10-6-9-16(11-17)15-7-4-3-5-8-15/h3-11,13-14H,2,12H2,1H3,(H,23,24,26,29).
What are the key properties of ethyl 2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]acetate?
ethyl 2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]acetate has a molecular weight of 401.43 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]acetate is sourced from PubChem (CID 155569001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).