(2S,5R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-(2-fluoro-3-methoxyphenyl)-5-methylpyrrolidine-2-carboxamide

C20H22FN7O3 — CID 174065927

IUPAC(2S,5R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-(2-fluoro-3-methoxyphenyl)-5-methylpyrrolidine-2-carboxamide
SMILESCOc1cccc(NC(=O)[C@@H]2CC[C@@H](C)N2C(=O)Cn2cnc3c(N)ncnc32)c1F
InChIInChI=1S/C20H22FN7O3/c1-11-6-7-13(20(30)26-12-4-3-5-14(31-2)16(12)21)28(11)15(29)8-27-10-25-17-18(22)23-9-24-19(17)27/h3-5,9-11,13H,6-8H2,1-2H3,(H,26,30)(H2,22,23,24)/t11-,13+/m1/s1
InChIKeyWCVOVCBYNMQEAA-YPMHNXCESA-N
MW427.44 g/mol
LogP1.57
Rot. Bonds5

About (2S,5R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-(2-fluoro-3-methoxyphenyl)-5-methylpyrrolidine-2-carboxamide

(2S,5R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-(2-fluoro-3-methoxyphenyl)-5-methylpyrrolidine-2-carboxamide (PubChem CID 174065927) has the molecular formula C20H22FN7O3 and a molecular weight of 427.44 g/mol. Its IUPAC name is (2S,5R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-(2-fluoro-3-methoxyphenyl)-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-(2-fluoro-3-methoxyphenyl)-5-methylpyrrolidine-2-carboxamide
PubChem CID174065927
Molecular FormulaC20H22FN7O3
Molecular Weight427.44 g/mol
Exact Mass427.18
IUPAC Name(2S,5R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-(2-fluoro-3-methoxyphenyl)-5-methylpyrrolidine-2-carboxamide
SMILESCOc1cccc(NC(=O)[C@@H]2CC[C@@H](C)N2C(=O)Cn2cnc3c(N)ncnc32)c1F
InChIInChI=1S/C20H22FN7O3/c1-11-6-7-13(20(30)26-12-4-3-5-14(31-2)16(12)21)28(11)15(29)8-27-10-25-17-18(22)23-9-24-19(17)27/h3-5,9-11,13H,6-8H2,1-2H3,(H,26,30)(H2,22,23,24)/t11-,13+/m1/s1
InChIKeyWCVOVCBYNMQEAA-YPMHNXCESA-N
XLogP1.57
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 166518227
(2R,4R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide
CID 166772431
(1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-benzyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 166518191
(1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 166518153
ethyl 4-(6-aminopurin-9-yl)-3-oxobutanoate
CID 63899088
1-(6-aminopurin-9-yl)-3,3-dimethylbutan-2-one
CID 62023866
2-(6-aminopurin-9-yl)-1-(2,5-difluorophenyl)ethanone
CID 62024049
chloromethyl N-(2-fluoro-3-methoxyphenyl)carbamate
CID 164652536
[2-hydroxy-3-(2-methoxyphenoxy)propyl] 3-(6-aminopurin-9-yl)propanoate
CID 102282861
2-(6-aminopurin-9-yl)-1-(4-bromophenyl)ethanone
CID 62023863
2-(6-aminopurin-9-yl)-N-(4-bromophenyl)acetamide
CID 62664724
3-[(6-aminopurin-9-yl)methyl]-4-methoxybenzaldehyde
CID 62024233

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-(2-fluoro-3-methoxyphenyl)-5-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,5R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-(2-fluoro-3-methoxyphenyl)-5-methylpyrrolidine-2-carboxamide (CID 174065927) is (2S,5R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-(2-fluoro-3-methoxyphenyl)-5-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,5R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-(2-fluoro-3-methoxyphenyl)-5-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,5R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-(2-fluoro-3-methoxyphenyl)-5-methylpyrrolidine-2-carboxamide is COc1cccc(NC(=O)[C@@H]2CC[C@@H](C)N2C(=O)Cn2cnc3c(N)ncnc32)c1F.
What is the InChIKey of (2S,5R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-(2-fluoro-3-methoxyphenyl)-5-methylpyrrolidine-2-carboxamide?
The InChIKey is WCVOVCBYNMQEAA-YPMHNXCESA-N. The full InChI is InChI=1S/C20H22FN7O3/c1-11-6-7-13(20(30)26-12-4-3-5-14(31-2)16(12)21)28(11)15(29)8-27-10-25-17-18(22)23-9-24-19(17)27/h3-5,9-11,13H,6-8H2,1-2H3,(H,26,30)(H2,22,23,24)/t11-,13+/m1/s1.
What are the key properties of (2S,5R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-(2-fluoro-3-methoxyphenyl)-5-methylpyrrolidine-2-carboxamide?
(2S,5R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-(2-fluoro-3-methoxyphenyl)-5-methylpyrrolidine-2-carboxamide has a molecular weight of 427.44 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-(2-fluoro-3-methoxyphenyl)-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 174065927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).