8-[(7-ethynylisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione

C22H21N5O2 — CID 10200217

IUPAC8-[(7-ethynylisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
SMILESC#Cc1ccc2c(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)C)cncc2c1
InChIInChI=1S/C22H21N5O2/c1-5-14-6-7-17-15(8-14)10-23-11-16(17)9-18-24-19-20(25-18)27(12-13(2)3)22(29)26(4)21(19)28/h1,6-8,10-11,13H,9,12H2,2-4H3,(H,24,25)
InChIKeyVFTAEVQCGHDUAK-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.20
Rot. Bonds4

About 8-[(7-ethynylisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione

8-[(7-ethynylisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione (PubChem CID 10200217) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 8-[(7-ethynylisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[(7-ethynylisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
PubChem CID10200217
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name8-[(7-ethynylisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
SMILESC#Cc1ccc2c(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)C)cncc2c1
InChIInChI=1S/C22H21N5O2/c1-5-14-6-7-17-15(8-14)10-23-11-16(17)9-18-24-19-20(25-18)27(12-13(2)3)22(29)26(4)21(19)28/h1,6-8,10-11,13H,9,12H2,2-4H3,(H,24,25)
InChIKeyVFTAEVQCGHDUAK-UHFFFAOYSA-N
XLogP2.20
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 8-[(7-ethynylisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-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 8-[(7-ethynylisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione?
The IUPAC name of 8-[(7-ethynylisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione (CID 10200217) is 8-[(7-ethynylisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione.
What is the SMILES notation for 8-[(7-ethynylisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione?
The canonical SMILES for 8-[(7-ethynylisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione is C#Cc1ccc2c(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)C)cncc2c1.
What is the InChIKey of 8-[(7-ethynylisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione?
The InChIKey is VFTAEVQCGHDUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-5-14-6-7-17-15(8-14)10-23-11-16(17)9-18-24-19-20(25-18)27(12-13(2)3)22(29)26(4)21(19)28/h1,6-8,10-11,13H,9,12H2,2-4H3,(H,24,25).
What are the key properties of 8-[(7-ethynylisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione?
8-[(7-ethynylisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione has a molecular weight of 387.44 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(7-ethynylisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione is sourced from PubChem (CID 10200217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).