methyl 4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]benzoate

C24H22N6O4 — CID 134220578

IUPACmethyl 4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]benzoate
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C24H22N6O4/c1-3-29-21-20(22(31)27-24(29)33)30(13-15-7-9-16(10-8-15)23(32)34-2)19(26-21)12-17-14-28-11-5-4-6-18(28)25-17/h4-11,14H,3,12-13H2,1-2H3,(H,27,31,33)
InChIKeyYITCJRJDTZUJTI-UHFFFAOYSA-N
MW458.48 g/mol
LogP1.98
Rot. Bonds6

About methyl 4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]benzoate

methyl 4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]benzoate (PubChem CID 134220578) has the molecular formula C24H22N6O4 and a molecular weight of 458.48 g/mol. Its IUPAC name is methyl 4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]benzoate
PubChem CID134220578
Molecular FormulaC24H22N6O4
Molecular Weight458.48 g/mol
Exact Mass458.17
IUPAC Namemethyl 4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]benzoate
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C24H22N6O4/c1-3-29-21-20(22(31)27-24(29)33)30(13-15-7-9-16(10-8-15)23(32)34-2)19(26-21)12-17-14-28-11-5-4-6-18(28)25-17/h4-11,14H,3,12-13H2,1-2H3,(H,27,31,33)
InChIKeyYITCJRJDTZUJTI-UHFFFAOYSA-N
XLogP1.98
TPSA116.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]benzoate (CID 134220578) is methyl 4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]benzoate is CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]benzoate?
The InChIKey is YITCJRJDTZUJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O4/c1-3-29-21-20(22(31)27-24(29)33)30(13-15-7-9-16(10-8-15)23(32)34-2)19(26-21)12-17-14-28-11-5-4-6-18(28)25-17/h4-11,14H,3,12-13H2,1-2H3,(H,27,31,33).
What are the key properties of methyl 4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]benzoate?
methyl 4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]benzoate has a molecular weight of 458.48 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]benzoate is sourced from PubChem (CID 134220578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).