3-ethyl-1-(2-methylpropyl)-8-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-7H-purine-2,6-dione

C20H20F3N7O2 — CID 24827554

IUPAC3-ethyl-1-(2-methylpropyl)-8-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-7H-purine-2,6-dione
SMILESCCn1c(=O)n(CC(C)C)c(=O)c2[nH]c(-c3cnn(-c4ccc(C(F)(F)F)nc4)c3)nc21
InChIInChI=1S/C20H20F3N7O2/c1-4-28-17-15(18(31)29(19(28)32)9-11(2)3)26-16(27-17)12-7-25-30(10-12)13-5-6-14(24-8-13)20(21,22)23/h5-8,10-11H,4,9H2,1-3H3,(H,26,27)
InChIKeyXCXPBKCUKHGLIE-UHFFFAOYSA-N
MW447.42 g/mol
LogP2.83
Rot. Bonds5

About 3-ethyl-1-(2-methylpropyl)-8-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-7H-purine-2,6-dione

3-ethyl-1-(2-methylpropyl)-8-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-7H-purine-2,6-dione (PubChem CID 24827554) has the molecular formula C20H20F3N7O2 and a molecular weight of 447.42 g/mol. Its IUPAC name is 3-ethyl-1-(2-methylpropyl)-8-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-1-(2-methylpropyl)-8-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-7H-purine-2,6-dione
PubChem CID24827554
Molecular FormulaC20H20F3N7O2
Molecular Weight447.42 g/mol
Exact Mass447.16
IUPAC Name3-ethyl-1-(2-methylpropyl)-8-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-7H-purine-2,6-dione
SMILESCCn1c(=O)n(CC(C)C)c(=O)c2[nH]c(-c3cnn(-c4ccc(C(F)(F)F)nc4)c3)nc21
InChIInChI=1S/C20H20F3N7O2/c1-4-28-17-15(18(31)29(19(28)32)9-11(2)3)26-16(27-17)12-7-25-30(10-12)13-5-6-14(24-8-13)20(21,22)23/h5-8,10-11H,4,9H2,1-3H3,(H,26,27)
InChIKeyXCXPBKCUKHGLIE-UHFFFAOYSA-N
XLogP2.83
TPSA103.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(2-methylpropyl)-8-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-7H-purine-2,6-dione?
The IUPAC name of 3-ethyl-1-(2-methylpropyl)-8-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-7H-purine-2,6-dione (CID 24827554) is 3-ethyl-1-(2-methylpropyl)-8-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-7H-purine-2,6-dione.
What is the SMILES notation for 3-ethyl-1-(2-methylpropyl)-8-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-7H-purine-2,6-dione?
The canonical SMILES for 3-ethyl-1-(2-methylpropyl)-8-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-7H-purine-2,6-dione is CCn1c(=O)n(CC(C)C)c(=O)c2[nH]c(-c3cnn(-c4ccc(C(F)(F)F)nc4)c3)nc21.
What is the InChIKey of 3-ethyl-1-(2-methylpropyl)-8-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-7H-purine-2,6-dione?
The InChIKey is XCXPBKCUKHGLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N7O2/c1-4-28-17-15(18(31)29(19(28)32)9-11(2)3)26-16(27-17)12-7-25-30(10-12)13-5-6-14(24-8-13)20(21,22)23/h5-8,10-11H,4,9H2,1-3H3,(H,26,27).
What are the key properties of 3-ethyl-1-(2-methylpropyl)-8-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-7H-purine-2,6-dione?
3-ethyl-1-(2-methylpropyl)-8-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-7H-purine-2,6-dione has a molecular weight of 447.42 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(2-methylpropyl)-8-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-7H-purine-2,6-dione is sourced from PubChem (CID 24827554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).