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

C18H22FN7O2 — CID 166518153

IUPAC(1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(C)=C(F)CNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C18H22FN7O2/c1-9(2)11(19)5-21-18(28)13-4-10-3-12(10)26(13)14(27)6-25-8-24-15-16(20)22-7-23-17(15)25/h7-8,10,12-13H,3-6H2,1-2H3,(H,21,28)(H2,20,22,23)/t10-,12-,13+/m1/s1
InChIKeyDUHHGPQLHZTDLJ-RTXFEEFZSA-N
MW387.42 g/mol
LogP0.78
Rot. Bonds5

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

(1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 166518153) has the molecular formula C18H22FN7O2 and a molecular weight of 387.42 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID166518153
Molecular FormulaC18H22FN7O2
Molecular Weight387.42 g/mol
Exact Mass387.18
IUPAC Name(1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(C)=C(F)CNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C18H22FN7O2/c1-9(2)11(19)5-21-18(28)13-4-10-3-12(10)26(13)14(27)6-25-8-24-15-16(20)22-7-23-17(15)25/h7-8,10,12-13H,3-6H2,1-2H3,(H,21,28)(H2,20,22,23)/t10-,12-,13+/m1/s1
InChIKeyDUHHGPQLHZTDLJ-RTXFEEFZSA-N
XLogP0.78
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 166518153) is (1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-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-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(C)=C(F)CNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1cnc2c(N)ncnc21.
What is the InChIKey of (1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is DUHHGPQLHZTDLJ-RTXFEEFZSA-N. The full InChI is InChI=1S/C18H22FN7O2/c1-9(2)11(19)5-21-18(28)13-4-10-3-12(10)26(13)14(27)6-25-8-24-15-16(20)22-7-23-17(15)25/h7-8,10,12-13H,3-6H2,1-2H3,(H,21,28)(H2,20,22,23)/t10-,12-,13+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 387.42 g/mol, XLogP of 0.78, 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-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 166518153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).