3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]purine-2,6-dione

C28H22F3N7O2 — CID 134205583

IUPAC3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(-c2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C28H22F3N7O2/c1-2-37-25-24(26(39)35-27(37)40)38(23(34-25)13-20-16-36-12-4-3-5-22(36)33-20)15-17-6-8-18(9-7-17)21-11-10-19(14-32-21)28(29,30)31/h3-12,14,16H,2,13,15H2,1H3,(H,35,39,40)
InChIKeyMEZRLGNWKWWNDN-UHFFFAOYSA-N
MW545.53 g/mol
LogP4.27
Rot. Bonds6

About 3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]purine-2,6-dione

3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]purine-2,6-dione (PubChem CID 134205583) has the molecular formula C28H22F3N7O2 and a molecular weight of 545.53 g/mol. Its IUPAC name is 3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]purine-2,6-dione
PubChem CID134205583
Molecular FormulaC28H22F3N7O2
Molecular Weight545.53 g/mol
Exact Mass545.18
IUPAC Name3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(-c2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C28H22F3N7O2/c1-2-37-25-24(26(39)35-27(37)40)38(23(34-25)13-20-16-36-12-4-3-5-22(36)33-20)15-17-6-8-18(9-7-17)21-11-10-19(14-32-21)28(29,30)31/h3-12,14,16H,2,13,15H2,1H3,(H,35,39,40)
InChIKeyMEZRLGNWKWWNDN-UHFFFAOYSA-N
XLogP4.27
TPSA102.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.53
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]purine-2,6-dione?
The IUPAC name of 3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]purine-2,6-dione (CID 134205583) is 3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]purine-2,6-dione is CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(-c2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of 3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]purine-2,6-dione?
The InChIKey is MEZRLGNWKWWNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N7O2/c1-2-37-25-24(26(39)35-27(37)40)38(23(34-25)13-20-16-36-12-4-3-5-22(36)33-20)15-17-6-8-18(9-7-17)21-11-10-19(14-32-21)28(29,30)31/h3-12,14,16H,2,13,15H2,1H3,(H,35,39,40).
What are the key properties of 3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]purine-2,6-dione?
3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]purine-2,6-dione has a molecular weight of 545.53 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 134205583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).