2-(4-aminobutylamino)-9-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]-7H-purin-8-one

C18H21F3N6O — CID 70952052

IUPAC2-(4-aminobutylamino)-9-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]-7H-purin-8-one
SMILESNCCCCNc1ncc2[nH]c(=O)n(Cc3ccccc3CC(F)(F)F)c2n1
InChIInChI=1S/C18H21F3N6O/c19-18(20,21)9-12-5-1-2-6-13(12)11-27-15-14(25-17(27)28)10-24-16(26-15)23-8-4-3-7-22/h1-2,5-6,10H,3-4,7-9,11,22H2,(H,25,28)(H,23,24,26)
InChIKeyFPFVDOBRAGKOBB-UHFFFAOYSA-N
MW394.40 g/mol
LogP2.42
Rot. Bonds8

About 2-(4-aminobutylamino)-9-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]-7H-purin-8-one

2-(4-aminobutylamino)-9-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]-7H-purin-8-one (PubChem CID 70952052) has the molecular formula C18H21F3N6O and a molecular weight of 394.40 g/mol. Its IUPAC name is 2-(4-aminobutylamino)-9-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-(4-aminobutylamino)-9-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]-7H-purin-8-one
PubChem CID70952052
Molecular FormulaC18H21F3N6O
Molecular Weight394.40 g/mol
Exact Mass394.17
IUPAC Name2-(4-aminobutylamino)-9-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]-7H-purin-8-one
SMILESNCCCCNc1ncc2[nH]c(=O)n(Cc3ccccc3CC(F)(F)F)c2n1
InChIInChI=1S/C18H21F3N6O/c19-18(20,21)9-12-5-1-2-6-13(12)11-27-15-14(25-17(27)28)10-24-16(26-15)23-8-4-3-7-22/h1-2,5-6,10H,3-4,7-9,11,22H2,(H,25,28)(H,23,24,26)
InChIKeyFPFVDOBRAGKOBB-UHFFFAOYSA-N
XLogP2.42
TPSA101.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminopropylamino)-9-[(2-fluorophenyl)methyl]-7H-purin-8-one
CID 59705205
2-(4-aminobutylamino)-9-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one
CID 70951964
2-(3-aminopropylamino)-9-[(2,3-dichlorophenyl)methyl]-7H-purin-8-one
CID 25121027
2-(3-aminopropylamino)-9-[2-(2-chlorophenyl)ethyl]-7H-purin-8-one
CID 59705246
2-(3-aminopropylamino)-9-(3-chlorophenyl)-7H-purin-8-one
CID 59705278
9-[(2-chlorophenyl)methyl]-2-[3-(2-methylpiperidin-1-yl)propylamino]-7H-purin-8-one
CID 59705182
9-[(2-fluorophenyl)methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one
CID 59705266
2-[(4-aminophenyl)methylamino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one
CID 42606279
9-[(2-chlorophenyl)methyl]-2-[[(3S)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
CID 24821843
9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(ethylamino)-7H-purin-8-one
CID 71011244
2-[[(Z)-2-amino-3-(ethenylamino)prop-2-enyl]amino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one
CID 89130556
9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one
CID 24821847

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutylamino)-9-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 2-(4-aminobutylamino)-9-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]-7H-purin-8-one (CID 70952052) is 2-(4-aminobutylamino)-9-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 2-(4-aminobutylamino)-9-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-(4-aminobutylamino)-9-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]-7H-purin-8-one is NCCCCNc1ncc2[nH]c(=O)n(Cc3ccccc3CC(F)(F)F)c2n1.
What is the InChIKey of 2-(4-aminobutylamino)-9-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]-7H-purin-8-one?
The InChIKey is FPFVDOBRAGKOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6O/c19-18(20,21)9-12-5-1-2-6-13(12)11-27-15-14(25-17(27)28)10-24-16(26-15)23-8-4-3-7-22/h1-2,5-6,10H,3-4,7-9,11,22H2,(H,25,28)(H,23,24,26).
What are the key properties of 2-(4-aminobutylamino)-9-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]-7H-purin-8-one?
2-(4-aminobutylamino)-9-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]-7H-purin-8-one has a molecular weight of 394.40 g/mol, XLogP of 2.42, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutylamino)-9-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 70952052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).