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

C26H25F3N8O2 — CID 129140115

IUPAC2-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
SMILESCN(C)CCOc1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIInChI=1S/C26H25F3N8O2/c1-35(2)11-12-39-24-18(5-4-10-30-24)21-31-13-19-23(34-21)37(25(38)32-19)14-16-6-8-17(9-7-16)22-33-20(15-36(22)3)26(27,28)29/h4-10,13,15H,11-12,14H2,1-3H3,(H,32,38)
InChIKeyWKVVYMKNRKIHKC-UHFFFAOYSA-N
MW538.53 g/mol
LogP3.59
Rot. Bonds8

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

2-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (PubChem CID 129140115) has the molecular formula C26H25F3N8O2 and a molecular weight of 538.53 g/mol. Its IUPAC name is 2-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
PubChem CID129140115
Molecular FormulaC26H25F3N8O2
Molecular Weight538.53 g/mol
Exact Mass538.21
IUPAC Name2-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
SMILESCN(C)CCOc1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIInChI=1S/C26H25F3N8O2/c1-35(2)11-12-39-24-18(5-4-10-30-24)21-31-13-19-23(34-21)37(25(38)32-19)14-16-6-8-17(9-7-16)22-33-20(15-36(22)3)26(27,28)29/h4-10,13,15H,11-12,14H2,1-3H3,(H,32,38)
InChIKeyWKVVYMKNRKIHKC-UHFFFAOYSA-N
XLogP3.59
TPSA106.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.53
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 2-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (CID 129140115) is 2-[2-[2-(dimethylamino)ethoxy]-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-[2-(dimethylamino)ethoxy]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is CN(C)CCOc1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1.
What is the InChIKey of 2-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The InChIKey is WKVVYMKNRKIHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N8O2/c1-35(2)11-12-39-24-18(5-4-10-30-24)21-31-13-19-23(34-21)37(25(38)32-19)14-16-6-8-17(9-7-16)22-33-20(15-36(22)3)26(27,28)29/h4-10,13,15H,11-12,14H2,1-3H3,(H,32,38).
What are the key properties of 2-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
2-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one has a molecular weight of 538.53 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 129140115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).