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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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).