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

C19H20F4N6O — CID 59705221

IUPAC9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-(piperidin-3-ylmethylamino)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(NCC3CCCNC3)nc2n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C19H20F4N6O/c20-14-5-1-4-13(19(21,22)23)12(14)10-29-16-15(27-18(29)30)9-26-17(28-16)25-8-11-3-2-6-24-7-11/h1,4-5,9,11,24H,2-3,6-8,10H2,(H,27,30)(H,25,26,28)
InChIKeyXUIGVBXSKJMSRU-UHFFFAOYSA-N
MW424.40 g/mol
LogP2.74
Rot. Bonds5

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

9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-(piperidin-3-ylmethylamino)-7H-purin-8-one (PubChem CID 59705221) has the molecular formula C19H20F4N6O and a molecular weight of 424.40 g/mol. Its IUPAC name is 9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-(piperidin-3-ylmethylamino)-7H-purin-8-one.

Molecular Properties

Compound Name9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-(piperidin-3-ylmethylamino)-7H-purin-8-one
PubChem CID59705221
Molecular FormulaC19H20F4N6O
Molecular Weight424.40 g/mol
Exact Mass424.16
IUPAC Name9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-(piperidin-3-ylmethylamino)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(NCC3CCCNC3)nc2n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C19H20F4N6O/c20-14-5-1-4-13(19(21,22)23)12(14)10-29-16-15(27-18(29)30)9-26-17(28-16)25-8-11-3-2-6-24-7-11/h1,4-5,9,11,24H,2-3,6-8,10H2,(H,27,30)(H,25,26,28)
InChIKeyXUIGVBXSKJMSRU-UHFFFAOYSA-N
XLogP2.74
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one
CID 24821847
9-[(2-fluorophenyl)methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one
CID 59705266
9-[(2,6-dichlorophenyl)methyl]-2-[[(3S)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
CID 59705256
9-[(2-chlorophenyl)methyl]-2-[[(3S)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
CID 24821843
9-[[5-(propan-2-ylamino)-2-(trifluoromethoxy)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
CID 70952013
9-[(3-chlorophenyl)methyl]-2-(piperidin-4-ylmethylamino)-7H-purin-8-one
CID 59705191
N-(piperidin-3-ylmethyl)-2-(trifluoromethyl)aniline
CID 62313468
2-(4-aminobutylamino)-9-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one
CID 70951964
2-(3-aminopropylamino)-9-[(2-fluorophenyl)methyl]-7H-purin-8-one
CID 59705205
1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-iodo-6-methylpyrimidine-2,4-dione
CID 42606277
9-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
CID 70952096
N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7H-purin-2-amine
CID 157079623

Frequently Asked Questions

What is the IUPAC name of 9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-(piperidin-3-ylmethylamino)-7H-purin-8-one?
The IUPAC name of 9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-(piperidin-3-ylmethylamino)-7H-purin-8-one (CID 59705221) is 9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-(piperidin-3-ylmethylamino)-7H-purin-8-one.
What is the SMILES notation for 9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-(piperidin-3-ylmethylamino)-7H-purin-8-one?
The canonical SMILES for 9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-(piperidin-3-ylmethylamino)-7H-purin-8-one is O=c1[nH]c2cnc(NCC3CCCNC3)nc2n1Cc1c(F)cccc1C(F)(F)F.
What is the InChIKey of 9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-(piperidin-3-ylmethylamino)-7H-purin-8-one?
The InChIKey is XUIGVBXSKJMSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N6O/c20-14-5-1-4-13(19(21,22)23)12(14)10-29-16-15(27-18(29)30)9-26-17(28-16)25-8-11-3-2-6-24-7-11/h1,4-5,9,11,24H,2-3,6-8,10H2,(H,27,30)(H,25,26,28).
What are the key properties of 9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-(piperidin-3-ylmethylamino)-7H-purin-8-one?
9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-(piperidin-3-ylmethylamino)-7H-purin-8-one has a molecular weight of 424.40 g/mol, XLogP of 2.74, 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-(piperidin-3-ylmethylamino)-7H-purin-8-one is sourced from PubChem (CID 59705221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).