2-[2-(diethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one

C26H25F3N8O — CID 129140046

IUPAC2-[2-(diethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
SMILESCCN(CC)c1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIInChI=1S/C26H25F3N8O/c1-4-36(5-2)23-18(7-6-12-30-23)21-31-13-19-24(34-21)37(25(38)32-19)14-16-8-10-17(11-9-16)22-33-20(15-35(22)3)26(27,28)29/h6-13,15H,4-5,14H2,1-3H3,(H,32,38)
InChIKeyOMLYQTMGTUMFCB-UHFFFAOYSA-N
MW522.54 g/mol
LogP4.50
Rot. Bonds7

About 2-[2-(diethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one

2-[2-(diethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (PubChem CID 129140046) has the molecular formula C26H25F3N8O and a molecular weight of 522.54 g/mol. Its IUPAC name is 2-[2-(diethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-[2-(diethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
PubChem CID129140046
Molecular FormulaC26H25F3N8O
Molecular Weight522.54 g/mol
Exact Mass522.21
IUPAC Name2-[2-(diethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
SMILESCCN(CC)c1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIInChI=1S/C26H25F3N8O/c1-4-36(5-2)23-18(7-6-12-30-23)21-31-13-19-24(34-21)37(25(38)32-19)14-16-8-10-17(11-9-16)22-33-20(15-35(22)3)26(27,28)29/h6-13,15H,4-5,14H2,1-3H3,(H,32,38)
InChIKeyOMLYQTMGTUMFCB-UHFFFAOYSA-N
XLogP4.50
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.54
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 2-[2-(diethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (CID 129140046) is 2-[2-(diethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 2-[2-(diethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-[2-(diethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is CCN(CC)c1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1.
What is the InChIKey of 2-[2-(diethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The InChIKey is OMLYQTMGTUMFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N8O/c1-4-36(5-2)23-18(7-6-12-30-23)21-31-13-19-24(34-21)37(25(38)32-19)14-16-8-10-17(11-9-16)22-33-20(15-35(22)3)26(27,28)29/h6-13,15H,4-5,14H2,1-3H3,(H,32,38).
What are the key properties of 2-[2-(diethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
2-[2-(diethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one has a molecular weight of 522.54 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 129140046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).