(2R)-2-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid

C21H21ClN8O3 — CID 129244508

IUPAC(2R)-2-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
SMILESNc1ncnc2c1ncn2Cc1cc(Cl)cc2cc(CNC(=O)[C@H]3CCCN3C(=O)O)[nH]c12
InChIInChI=1S/C21H21ClN8O3/c22-13-4-11-6-14(7-24-20(31)15-2-1-3-30(15)21(32)33)28-16(11)12(5-13)8-29-10-27-17-18(23)25-9-26-19(17)29/h4-6,9-10,15,28H,1-3,7-8H2,(H,24,31)(H,32,33)(H2,23,25,26)/t15-/m1/s1
InChIKeyIKPRVHVWPAHZTL-OAHLLOKOSA-N
MW468.91 g/mol
LogP2.35
Rot. Bonds5

About (2R)-2-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid

(2R)-2-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 129244508) has the molecular formula C21H21ClN8O3 and a molecular weight of 468.91 g/mol. Its IUPAC name is (2R)-2-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID129244508
Molecular FormulaC21H21ClN8O3
Molecular Weight468.91 g/mol
Exact Mass468.14
IUPAC Name(2R)-2-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
SMILESNc1ncnc2c1ncn2Cc1cc(Cl)cc2cc(CNC(=O)[C@H]3CCCN3C(=O)O)[nH]c12
InChIInChI=1S/C21H21ClN8O3/c22-13-4-11-6-14(7-24-20(31)15-2-1-3-30(15)21(32)33)28-16(11)12(5-13)8-29-10-27-17-18(23)25-9-26-19(17)29/h4-6,9-10,15,28H,1-3,7-8H2,(H,24,31)(H,32,33)(H2,23,25,26)/t15-/m1/s1
InChIKeyIKPRVHVWPAHZTL-OAHLLOKOSA-N
XLogP2.35
TPSA155.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.91
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]butanamide
CID 129244077
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-fluorobenzamide
CID 129243958
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-methylbenzamide
CID 129244563
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-5-cyclopropyl-3-methyl-1,2-oxazole-4-carboxamide
CID 129244270
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1H-indazole-5-carboxamide
CID 129244743
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1H-indazole-6-carboxamide
CID 129244550
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1,2,3-trimethylindole-5-carboxamide
CID 129244036
9-[[5-chloro-2-[[(2-chloro-5-fluorophenyl)methylamino]methyl]-1H-indol-7-yl]methyl]purin-6-amine
CID 129244367
N-[[7-[(6-aminopurin-9-yl)methyl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-2-yl]methyl]-3,6-dimethylpyridazine-4-carboxamide
CID 129244338
N-[[5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-[(6-aminopurin-9-yl)methyl]-1H-indol-2-yl]methyl]-3-methylpyridazine-4-carboxamide
CID 129244001
N-[[7-[(6-aminopurin-9-yl)methyl]-5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-2-yl]methyl]-3-methylpyridazine-4-carboxamide
CID 129244454
N-[[7-[(6-aminopurin-9-yl)methyl]-5-(3-methoxyphenyl)-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 129244323

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R)-2-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid (CID 129244508) is (2R)-2-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R)-2-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid is Nc1ncnc2c1ncn2Cc1cc(Cl)cc2cc(CNC(=O)[C@H]3CCCN3C(=O)O)[nH]c12.
What is the InChIKey of (2R)-2-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is IKPRVHVWPAHZTL-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21ClN8O3/c22-13-4-11-6-14(7-24-20(31)15-2-1-3-30(15)21(32)33)28-16(11)12(5-13)8-29-10-27-17-18(23)25-9-26-19(17)29/h4-6,9-10,15,28H,1-3,7-8H2,(H,24,31)(H,32,33)(H2,23,25,26)/t15-/m1/s1.
What are the key properties of (2R)-2-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
(2R)-2-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 468.91 g/mol, XLogP of 2.35, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 129244508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).