6-amino-2-(2,2,3,3,3-pentafluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one

C20H21F5N6O2 — CID 25170179

IUPAC6-amino-2-(2,2,3,3,3-pentafluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
SMILESNc1nc(OCC(F)(F)C(F)(F)F)nc2c1[nH]c(=O)n2Cc1cccc(CN2CCCC2)c1
InChIInChI=1S/C20H21F5N6O2/c21-19(22,20(23,24)25)11-33-17-28-15(26)14-16(29-17)31(18(32)27-14)10-13-5-3-4-12(8-13)9-30-6-1-2-7-30/h3-5,8H,1-2,6-7,9-11H2,(H,27,32)(H2,26,28,29)
InChIKeyWLKORRSQPYOYAG-UHFFFAOYSA-N
MW472.42 g/mol
LogP2.92
Rot. Bonds7

About 6-amino-2-(2,2,3,3,3-pentafluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one

6-amino-2-(2,2,3,3,3-pentafluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one (PubChem CID 25170179) has the molecular formula C20H21F5N6O2 and a molecular weight of 472.42 g/mol. Its IUPAC name is 6-amino-2-(2,2,3,3,3-pentafluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-(2,2,3,3,3-pentafluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
PubChem CID25170179
Molecular FormulaC20H21F5N6O2
Molecular Weight472.42 g/mol
Exact Mass472.16
IUPAC Name6-amino-2-(2,2,3,3,3-pentafluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
SMILESNc1nc(OCC(F)(F)C(F)(F)F)nc2c1[nH]c(=O)n2Cc1cccc(CN2CCCC2)c1
InChIInChI=1S/C20H21F5N6O2/c21-19(22,20(23,24)25)11-33-17-28-15(26)14-16(29-17)31(18(32)27-14)10-13-5-3-4-12(8-13)9-30-6-1-2-7-30/h3-5,8H,1-2,6-7,9-11H2,(H,27,32)(H2,26,28,29)
InChIKeyWLKORRSQPYOYAG-UHFFFAOYSA-N
XLogP2.92
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(2,2,3,3,3-pentafluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-(2,2,3,3,3-pentafluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one (CID 25170179) is 6-amino-2-(2,2,3,3,3-pentafluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-(2,2,3,3,3-pentafluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-(2,2,3,3,3-pentafluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one is Nc1nc(OCC(F)(F)C(F)(F)F)nc2c1[nH]c(=O)n2Cc1cccc(CN2CCCC2)c1.
What is the InChIKey of 6-amino-2-(2,2,3,3,3-pentafluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one?
The InChIKey is WLKORRSQPYOYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F5N6O2/c21-19(22,20(23,24)25)11-33-17-28-15(26)14-16(29-17)31(18(32)27-14)10-13-5-3-4-12(8-13)9-30-6-1-2-7-30/h3-5,8H,1-2,6-7,9-11H2,(H,27,32)(H2,26,28,29).
What are the key properties of 6-amino-2-(2,2,3,3,3-pentafluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one?
6-amino-2-(2,2,3,3,3-pentafluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one has a molecular weight of 472.42 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(2,2,3,3,3-pentafluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 25170179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).