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

C26H25F3N8O — CID 129139945

IUPAC2-[2-[methyl(propan-2-yl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
SMILESCC(C)N(C)c1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIInChI=1S/C26H25F3N8O/c1-15(2)36(4)23-18(6-5-11-30-23)21-31-12-19-24(34-21)37(25(38)32-19)13-16-7-9-17(10-8-16)22-33-20(14-35(22)3)26(27,28)29/h5-12,14-15H,13H2,1-4H3,(H,32,38)
InChIKeyWVCICSQZHQXILA-UHFFFAOYSA-N
MW522.54 g/mol
LogP4.49
Rot. Bonds6

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

2-[2-[methyl(propan-2-yl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (PubChem CID 129139945) has the molecular formula C26H25F3N8O and a molecular weight of 522.54 g/mol. Its IUPAC name is 2-[2-[methyl(propan-2-yl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-[2-[methyl(propan-2-yl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
PubChem CID129139945
Molecular FormulaC26H25F3N8O
Molecular Weight522.54 g/mol
Exact Mass522.21
IUPAC Name2-[2-[methyl(propan-2-yl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
SMILESCC(C)N(C)c1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIInChI=1S/C26H25F3N8O/c1-15(2)36(4)23-18(6-5-11-30-23)21-31-12-19-24(34-21)37(25(38)32-19)13-16-7-9-17(10-8-16)22-33-20(14-35(22)3)26(27,28)29/h5-12,14-15H,13H2,1-4H3,(H,32,38)
InChIKeyWVCICSQZHQXILA-UHFFFAOYSA-N
XLogP4.49
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.54
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl(propan-2-yl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 2-[2-[methyl(propan-2-yl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (CID 129139945) is 2-[2-[methyl(propan-2-yl)amino]-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-[methyl(propan-2-yl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-[2-[methyl(propan-2-yl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is CC(C)N(C)c1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1.
What is the InChIKey of 2-[2-[methyl(propan-2-yl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The InChIKey is WVCICSQZHQXILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N8O/c1-15(2)36(4)23-18(6-5-11-30-23)21-31-12-19-24(34-21)37(25(38)32-19)13-16-7-9-17(10-8-16)22-33-20(14-35(22)3)26(27,28)29/h5-12,14-15H,13H2,1-4H3,(H,32,38).
What are the key properties of 2-[2-[methyl(propan-2-yl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
2-[2-[methyl(propan-2-yl)amino]-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 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl(propan-2-yl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 129139945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).