9-[(2-fluorophenyl)methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one

C17H19FN6O — CID 59705266

IUPAC9-[(2-fluorophenyl)methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(NCC3CCNC3)nc2n1Cc1ccccc1F
InChIInChI=1S/C17H19FN6O/c18-13-4-2-1-3-12(13)10-24-15-14(22-17(24)25)9-21-16(23-15)20-8-11-5-6-19-7-11/h1-4,9,11,19H,5-8,10H2,(H,22,25)(H,20,21,23)
InChIKeyCTFYZGAHADQALN-UHFFFAOYSA-N
MW342.38 g/mol
LogP1.33
Rot. Bonds5

About 9-[(2-fluorophenyl)methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one

9-[(2-fluorophenyl)methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one (PubChem CID 59705266) has the molecular formula C17H19FN6O and a molecular weight of 342.38 g/mol. Its IUPAC name is 9-[(2-fluorophenyl)methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one.

Molecular Properties

Compound Name9-[(2-fluorophenyl)methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one
PubChem CID59705266
Molecular FormulaC17H19FN6O
Molecular Weight342.38 g/mol
Exact Mass342.16
IUPAC Name9-[(2-fluorophenyl)methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(NCC3CCNC3)nc2n1Cc1ccccc1F
InChIInChI=1S/C17H19FN6O/c18-13-4-2-1-3-12(13)10-24-15-14(22-17(24)25)9-21-16(23-15)20-8-11-5-6-19-7-11/h1-4,9,11,19H,5-8,10H2,(H,22,25)(H,20,21,23)
InChIKeyCTFYZGAHADQALN-UHFFFAOYSA-N
XLogP1.33
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[(2-fluorophenyl)methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one?
The IUPAC name of 9-[(2-fluorophenyl)methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one (CID 59705266) is 9-[(2-fluorophenyl)methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one.
What is the SMILES notation for 9-[(2-fluorophenyl)methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one?
The canonical SMILES for 9-[(2-fluorophenyl)methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one is O=c1[nH]c2cnc(NCC3CCNC3)nc2n1Cc1ccccc1F.
What is the InChIKey of 9-[(2-fluorophenyl)methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one?
The InChIKey is CTFYZGAHADQALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6O/c18-13-4-2-1-3-12(13)10-24-15-14(22-17(24)25)9-21-16(23-15)20-8-11-5-6-19-7-11/h1-4,9,11,19H,5-8,10H2,(H,22,25)(H,20,21,23).
What are the key properties of 9-[(2-fluorophenyl)methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one?
9-[(2-fluorophenyl)methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one has a molecular weight of 342.38 g/mol, XLogP of 1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-fluorophenyl)methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one is sourced from PubChem (CID 59705266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).