benzyl (2S)-1-[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]pyrrolidine-2-carboxylate

C22H23ClN6O3 — CID 46227836

IUPACbenzyl (2S)-1-[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]pyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CCCN1C(=O)CN(c1nc(Cl)nc2nc[nH]c12)C1CC1
InChIInChI=1S/C22H23ClN6O3/c23-22-26-19-18(24-13-25-19)20(27-22)29(15-8-9-15)11-17(30)28-10-4-7-16(28)21(31)32-12-14-5-2-1-3-6-14/h1-3,5-6,13,15-16H,4,7-12H2,(H,24,25,26,27)/t16-/m0/s1
InChIKeyNOSIDYCSMIEJRR-INIZCTEOSA-N
MW454.92 g/mol
LogP2.71
Rot. Bonds7

About benzyl (2S)-1-[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]pyrrolidine-2-carboxylate (PubChem CID 46227836) has the molecular formula C22H23ClN6O3 and a molecular weight of 454.92 g/mol. Its IUPAC name is benzyl (2S)-1-[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]pyrrolidine-2-carboxylate
PubChem CID46227836
Molecular FormulaC22H23ClN6O3
Molecular Weight454.92 g/mol
Exact Mass454.15
IUPAC Namebenzyl (2S)-1-[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]pyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CCCN1C(=O)CN(c1nc(Cl)nc2nc[nH]c12)C1CC1
InChIInChI=1S/C22H23ClN6O3/c23-22-26-19-18(24-13-25-19)20(27-22)29(15-8-9-15)11-17(30)28-10-4-7-16(28)21(31)32-12-14-5-2-1-3-6-14/h1-3,5-6,13,15-16H,4,7-12H2,(H,24,25,26,27)/t16-/m0/s1
InChIKeyNOSIDYCSMIEJRR-INIZCTEOSA-N
XLogP2.71
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.92
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl (2S)-1-[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]pyrrolidine-2-carboxylate (CID 46227836) is benzyl (2S)-1-[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]pyrrolidine-2-carboxylate is O=C(OCc1ccccc1)[C@@H]1CCCN1C(=O)CN(c1nc(Cl)nc2nc[nH]c12)C1CC1.
What is the InChIKey of benzyl (2S)-1-[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is NOSIDYCSMIEJRR-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23ClN6O3/c23-22-26-19-18(24-13-25-19)20(27-22)29(15-8-9-15)11-17(30)28-10-4-7-16(28)21(31)32-12-14-5-2-1-3-6-14/h1-3,5-6,13,15-16H,4,7-12H2,(H,24,25,26,27)/t16-/m0/s1.
What are the key properties of benzyl (2S)-1-[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]pyrrolidine-2-carboxylate?
benzyl (2S)-1-[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 454.92 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 46227836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).