(1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-benzyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C20H21N7O2 — CID 166518191

IUPAC(1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-benzyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESNc1ncnc2c1ncn2CC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C20H21N7O2/c21-18-17-19(24-10-23-18)26(11-25-17)9-16(28)27-14-6-13(14)7-15(27)20(29)22-8-12-4-2-1-3-5-12/h1-5,10-11,13-15H,6-9H2,(H,22,29)(H2,21,23,24)/t13-,14-,15+/m1/s1
InChIKeyBXAXRAHZNZAHPO-KFWWJZLASA-N
MW391.44 g/mol
LogP0.71
Rot. Bonds5

About (1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-benzyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-benzyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 166518191) has the molecular formula C20H21N7O2 and a molecular weight of 391.44 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-benzyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-benzyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID166518191
Molecular FormulaC20H21N7O2
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC Name(1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-benzyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESNc1ncnc2c1ncn2CC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C20H21N7O2/c21-18-17-19(24-10-23-18)26(11-25-17)9-16(28)27-14-6-13(14)7-15(27)20(29)22-8-12-4-2-1-3-5-12/h1-5,10-11,13-15H,6-9H2,(H,22,29)(H2,21,23,24)/t13-,14-,15+/m1/s1
InChIKeyBXAXRAHZNZAHPO-KFWWJZLASA-N
XLogP0.71
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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)-3-N-benzyl-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 118796730
(2S,5R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-(2-fluoro-3-methoxyphenyl)-5-methylpyrrolidine-2-carboxamide
CID 174065927
ethyl 4-(6-aminopurin-9-yl)-3-oxobutanoate
CID 63899088
2-[[2-(6-aminopurin-9-yl)acetyl]amino]ethylazanium
CID 4184659
benzyl N-[(1S,2S)-2-[(6-aminopurin-9-yl)methyl]-1-(hydroxymethyl)cyclopropyl]carbamate
CID 101048644
1-(6-aminopurin-9-yl)-3,3-dimethylbutan-2-one
CID 62023866
N-[[4-(6-aminopurin-9-yl)phenyl]methyl]-3-benzylimidazole-4-carboxamide
CID 170040609
2-[(2R,3S)-5-(6-aminopurin-9-yl)-2-[(benzylamino)methyl]oxolan-3-yl]oxypropan-2-ol
CID 173380354
(1R)-2-[2-(4-amino-5-methylpyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 166772495
2-(6-aminopurin-9-yl)-1-(4-bromophenyl)ethanone
CID 62023863

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-benzyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-benzyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 166518191) is (1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-benzyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-benzyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-benzyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is Nc1ncnc2c1ncn2CC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)NCc1ccccc1.
What is the InChIKey of (1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-benzyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is BXAXRAHZNZAHPO-KFWWJZLASA-N. The full InChI is InChI=1S/C20H21N7O2/c21-18-17-19(24-10-23-18)26(11-25-17)9-16(28)27-14-6-13(14)7-15(27)20(29)22-8-12-4-2-1-3-5-12/h1-5,10-11,13-15H,6-9H2,(H,22,29)(H2,21,23,24)/t13-,14-,15+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-benzyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-benzyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 391.44 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-benzyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 166518191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).