benzyl 3-[(7H-purin-6-ylamino)methyl]pyrrolidine-1-carboxylate

C18H20N6O2 — CID 23577264

IUPACbenzyl 3-[(7H-purin-6-ylamino)methyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(CNc2ncnc3nc[nH]c23)C1
InChIInChI=1S/C18H20N6O2/c25-18(26-10-13-4-2-1-3-5-13)24-7-6-14(9-24)8-19-16-15-17(21-11-20-15)23-12-22-16/h1-5,11-12,14H,6-10H2,(H2,19,20,21,22,23)
InChIKeyXZSJRIXYFJGYLI-UHFFFAOYSA-N
MW352.40 g/mol
LogP2.42
Rot. Bonds5

About benzyl 3-[(7H-purin-6-ylamino)methyl]pyrrolidine-1-carboxylate

benzyl 3-[(7H-purin-6-ylamino)methyl]pyrrolidine-1-carboxylate (PubChem CID 23577264) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is benzyl 3-[(7H-purin-6-ylamino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(7H-purin-6-ylamino)methyl]pyrrolidine-1-carboxylate
PubChem CID23577264
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Namebenzyl 3-[(7H-purin-6-ylamino)methyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(CNc2ncnc3nc[nH]c23)C1
InChIInChI=1S/C18H20N6O2/c25-18(26-10-13-4-2-1-3-5-13)24-7-6-14(9-24)8-19-16-15-17(21-11-20-15)23-12-22-16/h1-5,11-12,14H,6-10H2,(H2,19,20,21,22,23)
InChIKeyXZSJRIXYFJGYLI-UHFFFAOYSA-N
XLogP2.42
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 4-[[(5-methyl-1H-imidazole-4-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 10132923
benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate
CID 96555481
benzyl (3S)-3-(cyclopropylmethylamino)pyrrolidine-1-carboxylate
CID 168979000
4-[[[5-(3-phenylmethoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylic acid
CID 175497092
benzyl 3-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1-carboxylate
CID 156595322
benzyl 4-[(4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 170459932
benzyl (3S)-3-[(2-cyanoethylamino)methyl]pyrrolidine-1-carboxylate
CID 134211472
benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 58834378
benzyl (3S)-3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71646510
benzyl 4-[[[5-chloro-2,6-bis(methylsulfanyl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 23577287
2-[[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]acetic acid
CID 66564221
benzyl 4-[(cyclohexylamino)methyl]piperidine-1-carboxylate
CID 170459943

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(7H-purin-6-ylamino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-[(7H-purin-6-ylamino)methyl]pyrrolidine-1-carboxylate (CID 23577264) is benzyl 3-[(7H-purin-6-ylamino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[(7H-purin-6-ylamino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-[(7H-purin-6-ylamino)methyl]pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(CNc2ncnc3nc[nH]c23)C1.
What is the InChIKey of benzyl 3-[(7H-purin-6-ylamino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is XZSJRIXYFJGYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2/c25-18(26-10-13-4-2-1-3-5-13)24-7-6-14(9-24)8-19-16-15-17(21-11-20-15)23-12-22-16/h1-5,11-12,14H,6-10H2,(H2,19,20,21,22,23).
What are the key properties of benzyl 3-[(7H-purin-6-ylamino)methyl]pyrrolidine-1-carboxylate?
benzyl 3-[(7H-purin-6-ylamino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 352.40 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(7H-purin-6-ylamino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 23577264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).