(2R,4R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide

C20H21ClFN7O2 — CID 166772431

IUPAC(2R,4R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide
SMILESC[C@@H]1C[C@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Cn2cnc3c(N)ncnc32)C1
InChIInChI=1S/C20H21ClFN7O2/c1-11-5-14(20(31)24-6-12-3-2-4-13(21)16(12)22)29(7-11)15(30)8-28-10-27-17-18(23)25-9-26-19(17)28/h2-4,9-11,14H,5-8H2,1H3,(H,24,31)(H2,23,25,26)/t11-,14-/m1/s1
InChIKeyDLMPEFPGEFVEKM-BXUZGUMPSA-N
MW445.89 g/mol
LogP1.75
Rot. Bonds5

About (2R,4R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide

(2R,4R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide (PubChem CID 166772431) has the molecular formula C20H21ClFN7O2 and a molecular weight of 445.89 g/mol. Its IUPAC name is (2R,4R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide
PubChem CID166772431
Molecular FormulaC20H21ClFN7O2
Molecular Weight445.89 g/mol
Exact Mass445.14
IUPAC Name(2R,4R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide
SMILESC[C@@H]1C[C@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Cn2cnc3c(N)ncnc32)C1
InChIInChI=1S/C20H21ClFN7O2/c1-11-5-14(20(31)24-6-12-3-2-4-13(21)16(12)22)29(7-11)15(30)8-28-10-27-17-18(23)25-9-26-19(17)28/h2-4,9-11,14H,5-8H2,1H3,(H,24,31)(H2,23,25,26)/t11-,14-/m1/s1
InChIKeyDLMPEFPGEFVEKM-BXUZGUMPSA-N
XLogP1.75
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.89
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-amino-7-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride
CID 166518181
(2R,4R)-1-[2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 166772343
tert-butyl N-[[3-[4-amino-7-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]carbamate
CID 166517845
(1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-benzyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 166518191
(4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide
CID 144912516
tert-butyl N-[5-carbamoyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridin-4-yl]carbamate
CID 166558855
(2S,4R)-1-[2-(14-acetyl-12-azatetracyclo[8.5.2.24,7.011,15]nonadeca-1(15),4,6,10,13,16,18-heptaen-12-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118330253
(2S,5R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-(2-fluoro-3-methoxyphenyl)-5-methylpyrrolidine-2-carboxamide
CID 174065927
(2S)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethyl)pyrrolidine-2-carboxamide
CID 129106639
9-[2-(2-chlorophenyl)ethyl]purin-6-amine
CID 46188689
N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[6-(2-methylsulfinylacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide
CID 123763090
(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

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide (CID 166772431) is (2R,4R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide is C[C@@H]1C[C@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Cn2cnc3c(N)ncnc32)C1.
What is the InChIKey of (2R,4R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide?
The InChIKey is DLMPEFPGEFVEKM-BXUZGUMPSA-N. The full InChI is InChI=1S/C20H21ClFN7O2/c1-11-5-14(20(31)24-6-12-3-2-4-13(21)16(12)22)29(7-11)15(30)8-28-10-27-17-18(23)25-9-26-19(17)28/h2-4,9-11,14H,5-8H2,1H3,(H,24,31)(H2,23,25,26)/t11-,14-/m1/s1.
What are the key properties of (2R,4R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide?
(2R,4R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide has a molecular weight of 445.89 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 166772431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).