1-propyl-8-[6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-7H-purin-6-one

C21H19F3N6O — CID 67134999

IUPAC1-propyl-8-[6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-7H-purin-6-one
SMILESCCCn1cnc2nc(-c3ccc(NCc4cccc(C(F)(F)F)c4)nc3)[nH]c2c1=O
InChIInChI=1S/C21H19F3N6O/c1-2-8-30-12-27-19-17(20(30)31)28-18(29-19)14-6-7-16(26-11-14)25-10-13-4-3-5-15(9-13)21(22,23)24/h3-7,9,11-12H,2,8,10H2,1H3,(H,25,26)(H,28,29)
InChIKeyARQFJAYKXLLFNE-UHFFFAOYSA-N
MW428.42 g/mol
LogP4.22
Rot. Bonds6

About 1-propyl-8-[6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-7H-purin-6-one

1-propyl-8-[6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-7H-purin-6-one (PubChem CID 67134999) has the molecular formula C21H19F3N6O and a molecular weight of 428.42 g/mol. Its IUPAC name is 1-propyl-8-[6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-7H-purin-6-one.

Molecular Properties

Compound Name1-propyl-8-[6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-7H-purin-6-one
PubChem CID67134999
Molecular FormulaC21H19F3N6O
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC Name1-propyl-8-[6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-7H-purin-6-one
SMILESCCCn1cnc2nc(-c3ccc(NCc4cccc(C(F)(F)F)c4)nc3)[nH]c2c1=O
InChIInChI=1S/C21H19F3N6O/c1-2-8-30-12-27-19-17(20(30)31)28-18(29-19)14-6-7-16(26-11-14)25-10-13-4-3-5-15(9-13)21(22,23)24/h3-7,9,11-12H,2,8,10H2,1H3,(H,25,26)(H,28,29)
InChIKeyARQFJAYKXLLFNE-UHFFFAOYSA-N
XLogP4.22
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-7-propyl-8-[6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1H-purin-6-one
CID 136652910
1,2-dipropyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purin-6-one
CID 46913272
8-[4-[3-(4-fluorophenyl)prop-2-ynoxy]phenyl]-1-propyl-7H-purin-6-one
CID 46913076
N-[(3-propylimidazol-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 66133126
N-[(1-propylimidazol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 62955935
3-ethyl-6-[[3-(trifluoromethyl)phenyl]methylamino]-1H-pyrimidine-2,4-dione
CID 146334414
2-N-ethyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 80771252
3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 51300733
2-(6-methoxy-3-pyridinyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine
CID 117084170
5-bromo-3-[(3-fluorophenyl)methyl]-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-one
CID 21089590
2-[6-[(3-cyclohexyloxyphenyl)methylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
CID 137251087
N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 59803892

Frequently Asked Questions

What is the IUPAC name of 1-propyl-8-[6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-7H-purin-6-one?
The IUPAC name of 1-propyl-8-[6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-7H-purin-6-one (CID 67134999) is 1-propyl-8-[6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-7H-purin-6-one.
What is the SMILES notation for 1-propyl-8-[6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-7H-purin-6-one?
The canonical SMILES for 1-propyl-8-[6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-7H-purin-6-one is CCCn1cnc2nc(-c3ccc(NCc4cccc(C(F)(F)F)c4)nc3)[nH]c2c1=O.
What is the InChIKey of 1-propyl-8-[6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-7H-purin-6-one?
The InChIKey is ARQFJAYKXLLFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O/c1-2-8-30-12-27-19-17(20(30)31)28-18(29-19)14-6-7-16(26-11-14)25-10-13-4-3-5-15(9-13)21(22,23)24/h3-7,9,11-12H,2,8,10H2,1H3,(H,25,26)(H,28,29).
What are the key properties of 1-propyl-8-[6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-7H-purin-6-one?
1-propyl-8-[6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-7H-purin-6-one has a molecular weight of 428.42 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-8-[6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-7H-purin-6-one is sourced from PubChem (CID 67134999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).