2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)-7H-purin-6-amine

C22H30N8O — CID 71109457

IUPAC2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)-7H-purin-6-amine
SMILESCN1CCN(c2ccc(-c3nc(NCCN4CCOCC4)c4[nH]cnc4n3)cc2)CC1
InChIInChI=1S/C22H30N8O/c1-28-8-10-30(11-9-28)18-4-2-17(3-5-18)20-26-21(19-22(27-20)25-16-24-19)23-6-7-29-12-14-31-15-13-29/h2-5,16H,6-15H2,1H3,(H2,23,24,25,26,27)
InChIKeySWLGCQUCKMADKN-UHFFFAOYSA-N
MW422.54 g/mol
LogP1.52
Rot. Bonds6

About 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)-7H-purin-6-amine

2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)-7H-purin-6-amine (PubChem CID 71109457) has the molecular formula C22H30N8O and a molecular weight of 422.54 g/mol. Its IUPAC name is 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)-7H-purin-6-amine.

Molecular Properties

Compound Name2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)-7H-purin-6-amine
PubChem CID71109457
Molecular FormulaC22H30N8O
Molecular Weight422.54 g/mol
Exact Mass422.25
IUPAC Name2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)-7H-purin-6-amine
SMILESCN1CCN(c2ccc(-c3nc(NCCN4CCOCC4)c4[nH]cnc4n3)cc2)CC1
InChIInChI=1S/C22H30N8O/c1-28-8-10-30(11-9-28)18-4-2-17(3-5-18)20-26-21(19-22(27-20)25-16-24-19)23-6-7-29-12-14-31-15-13-29/h2-5,16H,6-15H2,1H3,(H2,23,24,25,26,27)
InChIKeySWLGCQUCKMADKN-UHFFFAOYSA-N
XLogP1.52
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)-7H-purin-6-amine 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 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)-7H-purin-6-amine?
The IUPAC name of 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)-7H-purin-6-amine (CID 71109457) is 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)-7H-purin-6-amine.
What is the SMILES notation for 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)-7H-purin-6-amine?
The canonical SMILES for 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)-7H-purin-6-amine is CN1CCN(c2ccc(-c3nc(NCCN4CCOCC4)c4[nH]cnc4n3)cc2)CC1.
What is the InChIKey of 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)-7H-purin-6-amine?
The InChIKey is SWLGCQUCKMADKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N8O/c1-28-8-10-30(11-9-28)18-4-2-17(3-5-18)20-26-21(19-22(27-20)25-16-24-19)23-6-7-29-12-14-31-15-13-29/h2-5,16H,6-15H2,1H3,(H2,23,24,25,26,27).
What are the key properties of 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)-7H-purin-6-amine?
2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)-7H-purin-6-amine has a molecular weight of 422.54 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)-7H-purin-6-amine is sourced from PubChem (CID 71109457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).