9-ethyl-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine

C22H24F3N9 — CID 118578642

IUPAC9-ethyl-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine
SMILESCCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(NC3CCc4nnc(C(C)C)n4C3)ncnc21
InChIInChI=1S/C22H24F3N9/c1-4-33-20(13-5-7-15(26-9-13)22(23,24)25)30-17-18(27-11-28-21(17)33)29-14-6-8-16-31-32-19(12(2)3)34(16)10-14/h5,7,9,11-12,14H,4,6,8,10H2,1-3H3,(H,27,28,29)
InChIKeyJSEBJSXSWSGRJV-UHFFFAOYSA-N
MW471.49 g/mol
LogP4.07
Rot. Bonds5

About 9-ethyl-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine

9-ethyl-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine (PubChem CID 118578642) has the molecular formula C22H24F3N9 and a molecular weight of 471.49 g/mol. Its IUPAC name is 9-ethyl-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine.

Molecular Properties

Compound Name9-ethyl-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine
PubChem CID118578642
Molecular FormulaC22H24F3N9
Molecular Weight471.49 g/mol
Exact Mass471.21
IUPAC Name9-ethyl-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine
SMILESCCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(NC3CCc4nnc(C(C)C)n4C3)ncnc21
InChIInChI=1S/C22H24F3N9/c1-4-33-20(13-5-7-15(26-9-13)22(23,24)25)30-17-18(27-11-28-21(17)33)29-14-6-8-16-31-32-19(12(2)3)34(16)10-14/h5,7,9,11-12,14H,4,6,8,10H2,1-3H3,(H,27,28,29)
InChIKeyJSEBJSXSWSGRJV-UHFFFAOYSA-N
XLogP4.07
TPSA99.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 9-ethyl-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine?
The IUPAC name of 9-ethyl-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine (CID 118578642) is 9-ethyl-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine.
What is the SMILES notation for 9-ethyl-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine?
The canonical SMILES for 9-ethyl-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine is CCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(NC3CCc4nnc(C(C)C)n4C3)ncnc21.
What is the InChIKey of 9-ethyl-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine?
The InChIKey is JSEBJSXSWSGRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N9/c1-4-33-20(13-5-7-15(26-9-13)22(23,24)25)30-17-18(27-11-28-21(17)33)29-14-6-8-16-31-32-19(12(2)3)34(16)10-14/h5,7,9,11-12,14H,4,6,8,10H2,1-3H3,(H,27,28,29).
What are the key properties of 9-ethyl-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine?
9-ethyl-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine has a molecular weight of 471.49 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine is sourced from PubChem (CID 118578642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).