9-ethyl-6-pyrrolidin-3-yloxy-8-[6-(trifluoromethyl)-3-pyridinyl]purine

C17H17F3N6O — CID 90158177

IUPAC9-ethyl-6-pyrrolidin-3-yloxy-8-[6-(trifluoromethyl)-3-pyridinyl]purine
SMILESCCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(OC3CCNC3)ncnc21
InChIInChI=1S/C17H17F3N6O/c1-2-26-14(10-3-4-12(22-7-10)17(18,19)20)25-13-15(26)23-9-24-16(13)27-11-5-6-21-8-11/h3-4,7,9,11,21H,2,5-6,8H2,1H3
InChIKeyJVIPUTWCLFJXLB-UHFFFAOYSA-N
MW378.36 g/mol
LogP2.67
Rot. Bonds4

About 9-ethyl-6-pyrrolidin-3-yloxy-8-[6-(trifluoromethyl)-3-pyridinyl]purine

9-ethyl-6-pyrrolidin-3-yloxy-8-[6-(trifluoromethyl)-3-pyridinyl]purine (PubChem CID 90158177) has the molecular formula C17H17F3N6O and a molecular weight of 378.36 g/mol. Its IUPAC name is 9-ethyl-6-pyrrolidin-3-yloxy-8-[6-(trifluoromethyl)-3-pyridinyl]purine.

Molecular Properties

Compound Name9-ethyl-6-pyrrolidin-3-yloxy-8-[6-(trifluoromethyl)-3-pyridinyl]purine
PubChem CID90158177
Molecular FormulaC17H17F3N6O
Molecular Weight378.36 g/mol
Exact Mass378.14
IUPAC Name9-ethyl-6-pyrrolidin-3-yloxy-8-[6-(trifluoromethyl)-3-pyridinyl]purine
SMILESCCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(OC3CCNC3)ncnc21
InChIInChI=1S/C17H17F3N6O/c1-2-26-14(10-3-4-12(22-7-10)17(18,19)20)25-13-15(26)23-9-24-16(13)27-11-5-6-21-8-11/h3-4,7,9,11,21H,2,5-6,8H2,1H3
InChIKeyJVIPUTWCLFJXLB-UHFFFAOYSA-N
XLogP2.67
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-6-pyrrolidin-3-yloxy-8-[6-(trifluoromethyl)-3-pyridinyl]purine?
The IUPAC name of 9-ethyl-6-pyrrolidin-3-yloxy-8-[6-(trifluoromethyl)-3-pyridinyl]purine (CID 90158177) is 9-ethyl-6-pyrrolidin-3-yloxy-8-[6-(trifluoromethyl)-3-pyridinyl]purine.
What is the SMILES notation for 9-ethyl-6-pyrrolidin-3-yloxy-8-[6-(trifluoromethyl)-3-pyridinyl]purine?
The canonical SMILES for 9-ethyl-6-pyrrolidin-3-yloxy-8-[6-(trifluoromethyl)-3-pyridinyl]purine is CCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(OC3CCNC3)ncnc21.
What is the InChIKey of 9-ethyl-6-pyrrolidin-3-yloxy-8-[6-(trifluoromethyl)-3-pyridinyl]purine?
The InChIKey is JVIPUTWCLFJXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O/c1-2-26-14(10-3-4-12(22-7-10)17(18,19)20)25-13-15(26)23-9-24-16(13)27-11-5-6-21-8-11/h3-4,7,9,11,21H,2,5-6,8H2,1H3.
What are the key properties of 9-ethyl-6-pyrrolidin-3-yloxy-8-[6-(trifluoromethyl)-3-pyridinyl]purine?
9-ethyl-6-pyrrolidin-3-yloxy-8-[6-(trifluoromethyl)-3-pyridinyl]purine has a molecular weight of 378.36 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-6-pyrrolidin-3-yloxy-8-[6-(trifluoromethyl)-3-pyridinyl]purine is sourced from PubChem (CID 90158177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).