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

C20H18F3N7O3 — CID 166518227

IUPAC(1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESNc1ncnc2c1ncn2CC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H18F3N7O3/c21-20(22,23)33-12-3-1-2-11(6-12)28-19(32)14-5-10-4-13(10)30(14)15(31)7-29-9-27-16-17(24)25-8-26-18(16)29/h1-3,6,8-10,13-14H,4-5,7H2,(H,28,32)(H2,24,25,26)/t10-,13-,14+/m1/s1
InChIKeyARMSMZJKNAGNMY-HONMWMINSA-N
MW461.40 g/mol
LogP1.94
Rot. Bonds5

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

(1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 166518227) has the molecular formula C20H18F3N7O3 and a molecular weight of 461.40 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID166518227
Molecular FormulaC20H18F3N7O3
Molecular Weight461.40 g/mol
Exact Mass461.14
IUPAC Name(1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESNc1ncnc2c1ncn2CC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H18F3N7O3/c21-20(22,23)33-12-3-1-2-11(6-12)28-19(32)14-5-10-4-13(10)30(14)15(31)7-29-9-27-16-17(24)25-8-26-18(16)29/h1-3,6,8-10,13-14H,4-5,7H2,(H,28,32)(H2,24,25,26)/t10-,13-,14+/m1/s1
InChIKeyARMSMZJKNAGNMY-HONMWMINSA-N
XLogP1.94
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 166518227) is (1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-[3-(trifluoromethoxy)phenyl]-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-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is Nc1ncnc2c1ncn2CC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)Nc1cccc(OC(F)(F)F)c1.
What is the InChIKey of (1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is ARMSMZJKNAGNMY-HONMWMINSA-N. The full InChI is InChI=1S/C20H18F3N7O3/c21-20(22,23)33-12-3-1-2-11(6-12)28-19(32)14-5-10-4-13(10)30(14)15(31)7-29-9-27-16-17(24)25-8-26-18(16)29/h1-3,6,8-10,13-14H,4-5,7H2,(H,28,32)(H2,24,25,26)/t10-,13-,14+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 461.40 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 166518227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).