6-amino-9-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one

C21H25F3N6O3 — CID 25069541

IUPAC6-amino-9-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one
SMILESNc1nc(OCCCC(F)(F)F)nc2c1[nH]c(=O)n2Cc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C21H25F3N6O3/c22-21(23,24)6-1-9-33-19-27-17(25)16-18(28-19)30(20(31)26-16)13-15-4-2-14(3-5-15)12-29-7-10-32-11-8-29/h2-5H,1,6-13H2,(H,26,31)(H2,25,27,28)
InChIKeyVWZHKUZEPRZCGA-UHFFFAOYSA-N
MW466.46 g/mol
LogP2.30
Rot. Bonds8

About 6-amino-9-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one

6-amino-9-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one (PubChem CID 25069541) has the molecular formula C21H25F3N6O3 and a molecular weight of 466.46 g/mol. Its IUPAC name is 6-amino-9-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one
PubChem CID25069541
Molecular FormulaC21H25F3N6O3
Molecular Weight466.46 g/mol
Exact Mass466.19
IUPAC Name6-amino-9-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one
SMILESNc1nc(OCCCC(F)(F)F)nc2c1[nH]c(=O)n2Cc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C21H25F3N6O3/c22-21(23,24)6-1-9-33-19-27-17(25)16-18(28-19)30(20(31)26-16)13-15-4-2-14(3-5-15)12-29-7-10-32-11-8-29/h2-5H,1,6-13H2,(H,26,31)(H2,25,27,28)
InChIKeyVWZHKUZEPRZCGA-UHFFFAOYSA-N
XLogP2.30
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one?
The IUPAC name of 6-amino-9-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one (CID 25069541) is 6-amino-9-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one is Nc1nc(OCCCC(F)(F)F)nc2c1[nH]c(=O)n2Cc1ccc(CN2CCOCC2)cc1.
What is the InChIKey of 6-amino-9-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one?
The InChIKey is VWZHKUZEPRZCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6O3/c22-21(23,24)6-1-9-33-19-27-17(25)16-18(28-19)30(20(31)26-16)13-15-4-2-14(3-5-15)12-29-7-10-32-11-8-29/h2-5H,1,6-13H2,(H,26,31)(H2,25,27,28).
What are the key properties of 6-amino-9-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one?
6-amino-9-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one has a molecular weight of 466.46 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one is sourced from PubChem (CID 25069541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).