5-[1-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one

C24H22F3N9O — CID 123442130

IUPAC5-[1-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one
SMILESCCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(N3CCC(c4ccc5[nH]c(=O)[nH]c5n4)CC3)ncnc21
InChIInChI=1S/C24H22F3N9O/c1-2-36-20(14-3-6-17(28-11-14)24(25,26)27)33-18-21(29-12-30-22(18)36)35-9-7-13(8-10-35)15-4-5-16-19(31-15)34-23(37)32-16/h3-6,11-13H,2,7-10H2,1H3,(H2,31,32,34,37)
InChIKeyGLEZTQMTHFOYHK-UHFFFAOYSA-N
MW509.50 g/mol
LogP3.88
Rot. Bonds4

About 5-[1-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one

5-[1-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one (PubChem CID 123442130) has the molecular formula C24H22F3N9O and a molecular weight of 509.50 g/mol. Its IUPAC name is 5-[1-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name5-[1-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one
PubChem CID123442130
Molecular FormulaC24H22F3N9O
Molecular Weight509.50 g/mol
Exact Mass509.19
IUPAC Name5-[1-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one
SMILESCCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(N3CCC(c4ccc5[nH]c(=O)[nH]c5n4)CC3)ncnc21
InChIInChI=1S/C24H22F3N9O/c1-2-36-20(14-3-6-17(28-11-14)24(25,26)27)33-18-21(29-12-30-22(18)36)35-9-7-13(8-10-35)15-4-5-16-19(31-15)34-23(37)32-16/h3-6,11-13H,2,7-10H2,1H3,(H2,31,32,34,37)
InChIKeyGLEZTQMTHFOYHK-UHFFFAOYSA-N
XLogP3.88
TPSA121.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.50
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[1-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one?
The IUPAC name of 5-[1-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one (CID 123442130) is 5-[1-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 5-[1-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 5-[1-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one is CCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(N3CCC(c4ccc5[nH]c(=O)[nH]c5n4)CC3)ncnc21.
What is the InChIKey of 5-[1-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one?
The InChIKey is GLEZTQMTHFOYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N9O/c1-2-36-20(14-3-6-17(28-11-14)24(25,26)27)33-18-21(29-12-30-22(18)36)35-9-7-13(8-10-35)15-4-5-16-19(31-15)34-23(37)32-16/h3-6,11-13H,2,7-10H2,1H3,(H2,31,32,34,37).
What are the key properties of 5-[1-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one?
5-[1-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one has a molecular weight of 509.50 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 123442130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).