9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one

C18H18F4N6O — CID 24821847

IUPAC9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(NCC3CCNC3)nc2n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C18H18F4N6O/c19-13-3-1-2-12(18(20,21)22)11(13)9-28-15-14(26-17(28)29)8-25-16(27-15)24-7-10-4-5-23-6-10/h1-3,8,10,23H,4-7,9H2,(H,26,29)(H,24,25,27)
InChIKeyODCVAWDUQVCWBT-UHFFFAOYSA-N
MW410.38 g/mol
LogP2.35
Rot. Bonds5

About 9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one

9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one (PubChem CID 24821847) has the molecular formula C18H18F4N6O and a molecular weight of 410.38 g/mol. Its IUPAC name is 9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one.

Molecular Properties

Compound Name9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one
PubChem CID24821847
Molecular FormulaC18H18F4N6O
Molecular Weight410.38 g/mol
Exact Mass410.15
IUPAC Name9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(NCC3CCNC3)nc2n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C18H18F4N6O/c19-13-3-1-2-12(18(20,21)22)11(13)9-28-15-14(26-17(28)29)8-25-16(27-15)24-7-10-4-5-23-6-10/h1-3,8,10,23H,4-7,9H2,(H,26,29)(H,24,25,27)
InChIKeyODCVAWDUQVCWBT-UHFFFAOYSA-N
XLogP2.35
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one?
The IUPAC name of 9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one (CID 24821847) is 9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one.
What is the SMILES notation for 9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one?
The canonical SMILES for 9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one is O=c1[nH]c2cnc(NCC3CCNC3)nc2n1Cc1c(F)cccc1C(F)(F)F.
What is the InChIKey of 9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one?
The InChIKey is ODCVAWDUQVCWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N6O/c19-13-3-1-2-12(18(20,21)22)11(13)9-28-15-14(26-17(28)29)8-25-16(27-15)24-7-10-4-5-23-6-10/h1-3,8,10,23H,4-7,9H2,(H,26,29)(H,24,25,27).
What are the key properties of 9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one?
9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one has a molecular weight of 410.38 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one is sourced from PubChem (CID 24821847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).