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

C26H33N7O3 — CID 155802783

IUPAC3-ethyl-7-[[4-(3-methoxyazetidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-4,5-dihydropurine-2,6-dione
SMILESCCN1C(=O)NC(=O)C2C1N=C(Cc1cn3c(n1)CCCC3)N2Cc1ccc(N2CC(OC)C2)cc1
InChIInChI=1S/C26H33N7O3/c1-3-32-24-23(25(34)29-26(32)35)33(13-17-7-9-19(10-8-17)31-15-20(16-31)36-2)22(28-24)12-18-14-30-11-5-4-6-21(30)27-18/h7-10,14,20,23-24H,3-6,11-13,15-16H2,1-2H3,(H,29,34,35)
InChIKeyFANVIHJWYHPFEL-UHFFFAOYSA-N
MW491.60 g/mol
LogP1.78
Rot. Bonds7

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

3-ethyl-7-[[4-(3-methoxyazetidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-4,5-dihydropurine-2,6-dione (PubChem CID 155802783) has the molecular formula C26H33N7O3 and a molecular weight of 491.60 g/mol. Its IUPAC name is 3-ethyl-7-[[4-(3-methoxyazetidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-7-[[4-(3-methoxyazetidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-4,5-dihydropurine-2,6-dione
PubChem CID155802783
Molecular FormulaC26H33N7O3
Molecular Weight491.60 g/mol
Exact Mass491.26
IUPAC Name3-ethyl-7-[[4-(3-methoxyazetidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-4,5-dihydropurine-2,6-dione
SMILESCCN1C(=O)NC(=O)C2C1N=C(Cc1cn3c(n1)CCCC3)N2Cc1ccc(N2CC(OC)C2)cc1
InChIInChI=1S/C26H33N7O3/c1-3-32-24-23(25(34)29-26(32)35)33(13-17-7-9-19(10-8-17)31-15-20(16-31)36-2)22(28-24)12-18-14-30-11-5-4-6-21(30)27-18/h7-10,14,20,23-24H,3-6,11-13,15-16H2,1-2H3,(H,29,34,35)
InChIKeyFANVIHJWYHPFEL-UHFFFAOYSA-N
XLogP1.78
TPSA95.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-[[4-(3-methoxyazetidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 3-ethyl-7-[[4-(3-methoxyazetidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-4,5-dihydropurine-2,6-dione (CID 155802783) is 3-ethyl-7-[[4-(3-methoxyazetidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 3-ethyl-7-[[4-(3-methoxyazetidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 3-ethyl-7-[[4-(3-methoxyazetidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-4,5-dihydropurine-2,6-dione is CCN1C(=O)NC(=O)C2C1N=C(Cc1cn3c(n1)CCCC3)N2Cc1ccc(N2CC(OC)C2)cc1.
What is the InChIKey of 3-ethyl-7-[[4-(3-methoxyazetidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is FANVIHJWYHPFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O3/c1-3-32-24-23(25(34)29-26(32)35)33(13-17-7-9-19(10-8-17)31-15-20(16-31)36-2)22(28-24)12-18-14-30-11-5-4-6-21(30)27-18/h7-10,14,20,23-24H,3-6,11-13,15-16H2,1-2H3,(H,29,34,35).
What are the key properties of 3-ethyl-7-[[4-(3-methoxyazetidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-4,5-dihydropurine-2,6-dione?
3-ethyl-7-[[4-(3-methoxyazetidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 491.60 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-[[4-(3-methoxyazetidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 155802783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).