2-[[8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxypurin-9-yl]methyl]-1,3-thiazole

C25H28ClN7O2S — CID 171791777

IUPAC2-[[8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxypurin-9-yl]methyl]-1,3-thiazole
SMILESCC1(Oc2ncnc3c2nc(-c2ccc(OCCN4CCNCC4)cc2Cl)n3Cc2nccs2)CC1
InChIInChI=1S/C25H28ClN7O2S/c1-25(4-5-25)35-24-21-23(29-16-30-24)33(15-20-28-8-13-36-20)22(31-21)18-3-2-17(14-19(18)26)34-12-11-32-9-6-27-7-10-32/h2-3,8,13-14,16,27H,4-7,9-12,15H2,1H3
InChIKeyAGDHFXRXXZZISS-UHFFFAOYSA-N
MW526.07 g/mol
LogP3.87
Rot. Bonds9

About 2-[[8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxypurin-9-yl]methyl]-1,3-thiazole

2-[[8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxypurin-9-yl]methyl]-1,3-thiazole (PubChem CID 171791777) has the molecular formula C25H28ClN7O2S and a molecular weight of 526.07 g/mol. Its IUPAC name is 2-[[8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxypurin-9-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxypurin-9-yl]methyl]-1,3-thiazole
PubChem CID171791777
Molecular FormulaC25H28ClN7O2S
Molecular Weight526.07 g/mol
Exact Mass525.17
IUPAC Name2-[[8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxypurin-9-yl]methyl]-1,3-thiazole
SMILESCC1(Oc2ncnc3c2nc(-c2ccc(OCCN4CCNCC4)cc2Cl)n3Cc2nccs2)CC1
InChIInChI=1S/C25H28ClN7O2S/c1-25(4-5-25)35-24-21-23(29-16-30-24)33(15-20-28-8-13-36-20)22(31-21)18-3-2-17(14-19(18)26)34-12-11-32-9-6-27-7-10-32/h2-3,8,13-14,16,27H,4-7,9-12,15H2,1H3
InChIKeyAGDHFXRXXZZISS-UHFFFAOYSA-N
XLogP3.87
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.07
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[[8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxypurin-9-yl]methyl]-1,3-thiazole 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-[[8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxypurin-9-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[[8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxypurin-9-yl]methyl]-1,3-thiazole (CID 171791777) is 2-[[8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxypurin-9-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxypurin-9-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxypurin-9-yl]methyl]-1,3-thiazole is CC1(Oc2ncnc3c2nc(-c2ccc(OCCN4CCNCC4)cc2Cl)n3Cc2nccs2)CC1.
What is the InChIKey of 2-[[8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxypurin-9-yl]methyl]-1,3-thiazole?
The InChIKey is AGDHFXRXXZZISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7O2S/c1-25(4-5-25)35-24-21-23(29-16-30-24)33(15-20-28-8-13-36-20)22(31-21)18-3-2-17(14-19(18)26)34-12-11-32-9-6-27-7-10-32/h2-3,8,13-14,16,27H,4-7,9-12,15H2,1H3.
What are the key properties of 2-[[8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxypurin-9-yl]methyl]-1,3-thiazole?
2-[[8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxypurin-9-yl]methyl]-1,3-thiazole has a molecular weight of 526.07 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxypurin-9-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 171791777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).