3-[6-amino-7-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylic acid

C23H22N8O4 — CID 135312048

IUPAC3-[6-amino-7-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylic acid
SMILESCc1ccnc(NC(=O)c2ccc(-n3c(=O)n(C4CCN(C(=O)O)C4)c4ncnc(N)c43)cc2)c1
InChIInChI=1S/C23H22N8O4/c1-13-6-8-25-17(10-13)28-21(32)14-2-4-15(5-3-14)30-18-19(24)26-12-27-20(18)31(22(30)33)16-7-9-29(11-16)23(34)35/h2-6,8,10,12,16H,7,9,11H2,1H3,(H,34,35)(H2,24,26,27)(H,25,28,32)
InChIKeyFIBYHAIXJUXVNG-UHFFFAOYSA-N
MW474.48 g/mol
LogP2.04
Rot. Bonds4

About 3-[6-amino-7-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylic acid

3-[6-amino-7-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylic acid (PubChem CID 135312048) has the molecular formula C23H22N8O4 and a molecular weight of 474.48 g/mol. Its IUPAC name is 3-[6-amino-7-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[6-amino-7-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylic acid
PubChem CID135312048
Molecular FormulaC23H22N8O4
Molecular Weight474.48 g/mol
Exact Mass474.18
IUPAC Name3-[6-amino-7-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylic acid
SMILESCc1ccnc(NC(=O)c2ccc(-n3c(=O)n(C4CCN(C(=O)O)C4)c4ncnc(N)c43)cc2)c1
InChIInChI=1S/C23H22N8O4/c1-13-6-8-25-17(10-13)28-21(32)14-2-4-15(5-3-14)30-18-19(24)26-12-27-20(18)31(22(30)33)16-7-9-29(11-16)23(34)35/h2-6,8,10,12,16H,7,9,11H2,1H3,(H,34,35)(H2,24,26,27)(H,25,28,32)
InChIKeyFIBYHAIXJUXVNG-UHFFFAOYSA-N
XLogP2.04
TPSA161.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl (3R)-3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate
CID 138677140
tert-butyl (3R)-3-[6-amino-7-[4-[(6-cyano-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylate
CID 138677117
4-[4-amino-1-[1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 118692369
4-[4-amino-1-[1-[(E)-pent-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 118692423
4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 118692395
4-(6-amino-8-oxo-9-pyrrolidin-3-ylpurin-7-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
CID 135312134
4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-phenylbenzamide;N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]-4-methylbenzamide;N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-N-methylbut-2-ynamide
CID 158096501
(3R)-3-[4-amino-3-[4-(4-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylic acid
CID 174798347
tert-butyl (4R)-4-[6-amino-7-(4-methoxycarbonylphenyl)-8-oxopurin-9-yl]-2-[4-[6-amino-9-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-8-oxopurin-7-yl]benzoyl]oxypyrrolidine-1-carboxylate
CID 138705238
6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-cyclohexyloxyphenyl)purin-8-one
CID 89455060
6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-7-[4-(4-fluorophenoxy)phenyl]purin-8-one
CID 89455384
6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-7-[4-(3,5-difluorophenoxy)phenyl]purin-8-one
CID 89455156

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-7-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[6-amino-7-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylic acid (CID 135312048) is 3-[6-amino-7-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[6-amino-7-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[6-amino-7-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylic acid is Cc1ccnc(NC(=O)c2ccc(-n3c(=O)n(C4CCN(C(=O)O)C4)c4ncnc(N)c43)cc2)c1.
What is the InChIKey of 3-[6-amino-7-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is FIBYHAIXJUXVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O4/c1-13-6-8-25-17(10-13)28-21(32)14-2-4-15(5-3-14)30-18-19(24)26-12-27-20(18)31(22(30)33)16-7-9-29(11-16)23(34)35/h2-6,8,10,12,16H,7,9,11H2,1H3,(H,34,35)(H2,24,26,27)(H,25,28,32).
What are the key properties of 3-[6-amino-7-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylic acid?
3-[6-amino-7-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 474.48 g/mol, XLogP of 2.04, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-7-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 135312048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).