3-ethyl-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione

C26H29N7O3 — CID 134211743

IUPAC3-ethyl-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2Cc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C26H29N7O3/c1-2-31-24-23(25(35)29-26(31)36)33(15-17-8-10-19(11-9-17)32-13-5-7-22(32)34)21(28-24)14-18-16-30-12-4-3-6-20(30)27-18/h8-11,16H,2-7,12-15H2,1H3,(H,29,35,36)
InChIKeyCYHSUTOUGLUUPG-UHFFFAOYSA-N
MW487.56 g/mol
LogP2.20
Rot. Bonds6

About 3-ethyl-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione

3-ethyl-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione (PubChem CID 134211743) has the molecular formula C26H29N7O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is 3-ethyl-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione
PubChem CID134211743
Molecular FormulaC26H29N7O3
Molecular Weight487.56 g/mol
Exact Mass487.23
IUPAC Name3-ethyl-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2Cc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C26H29N7O3/c1-2-31-24-23(25(35)29-26(31)36)33(15-17-8-10-19(11-9-17)32-13-5-7-22(32)34)21(28-24)14-18-16-30-12-4-3-6-20(30)27-18/h8-11,16H,2-7,12-15H2,1H3,(H,29,35,36)
InChIKeyCYHSUTOUGLUUPG-UHFFFAOYSA-N
XLogP2.20
TPSA110.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-ethyl-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione?
The IUPAC name of 3-ethyl-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione (CID 134211743) is 3-ethyl-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 3-ethyl-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione?
The canonical SMILES for 3-ethyl-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione is CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2Cc1ccc(N2CCCC2=O)cc1.
What is the InChIKey of 3-ethyl-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione?
The InChIKey is CYHSUTOUGLUUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3/c1-2-31-24-23(25(35)29-26(31)36)33(15-17-8-10-19(11-9-17)32-13-5-7-22(32)34)21(28-24)14-18-16-30-12-4-3-6-20(30)27-18/h8-11,16H,2-7,12-15H2,1H3,(H,29,35,36).
What are the key properties of 3-ethyl-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione?
3-ethyl-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione has a molecular weight of 487.56 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 134211743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).