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

C25H27Cl2N7O2S — CID 171791487

IUPAC5-chloro-2-[[8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxypurin-9-yl]methyl]-1,3-thiazole
SMILESCC1(Oc2ncnc3c2nc(-c2ccc(OCCN4CCNCC4)cc2Cl)n3Cc2ncc(Cl)s2)CC1
InChIInChI=1S/C25H27Cl2N7O2S/c1-25(4-5-25)36-24-21-23(30-15-31-24)34(14-20-29-13-19(27)37-20)22(32-21)17-3-2-16(12-18(17)26)35-11-10-33-8-6-28-7-9-33/h2-3,12-13,15,28H,4-11,14H2,1H3
InChIKeyUQSDOAROCFOVAU-UHFFFAOYSA-N
MW560.51 g/mol
LogP4.52
Rot. Bonds9

About 5-chloro-2-[[8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxypurin-9-yl]methyl]-1,3-thiazole

5-chloro-2-[[8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxypurin-9-yl]methyl]-1,3-thiazole (PubChem CID 171791487) has the molecular formula C25H27Cl2N7O2S and a molecular weight of 560.51 g/mol. Its IUPAC name is 5-chloro-2-[[8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxypurin-9-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name5-chloro-2-[[8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxypurin-9-yl]methyl]-1,3-thiazole
PubChem CID171791487
Molecular FormulaC25H27Cl2N7O2S
Molecular Weight560.51 g/mol
Exact Mass559.13
IUPAC Name5-chloro-2-[[8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxypurin-9-yl]methyl]-1,3-thiazole
SMILESCC1(Oc2ncnc3c2nc(-c2ccc(OCCN4CCNCC4)cc2Cl)n3Cc2ncc(Cl)s2)CC1
InChIInChI=1S/C25H27Cl2N7O2S/c1-25(4-5-25)36-24-21-23(30-15-31-24)34(14-20-29-13-19(27)37-20)22(32-21)17-3-2-16(12-18(17)26)35-11-10-33-8-6-28-7-9-33/h2-3,12-13,15,28H,4-11,14H2,1H3
InChIKeyUQSDOAROCFOVAU-UHFFFAOYSA-N
XLogP4.52
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.51
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxypurin-9-yl]methyl]-1,3-thiazole?
The IUPAC name of 5-chloro-2-[[8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxypurin-9-yl]methyl]-1,3-thiazole (CID 171791487) is 5-chloro-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 5-chloro-2-[[8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxypurin-9-yl]methyl]-1,3-thiazole?
The canonical SMILES for 5-chloro-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)n3Cc2ncc(Cl)s2)CC1.
What is the InChIKey of 5-chloro-2-[[8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxypurin-9-yl]methyl]-1,3-thiazole?
The InChIKey is UQSDOAROCFOVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N7O2S/c1-25(4-5-25)36-24-21-23(30-15-31-24)34(14-20-29-13-19(27)37-20)22(32-21)17-3-2-16(12-18(17)26)35-11-10-33-8-6-28-7-9-33/h2-3,12-13,15,28H,4-11,14H2,1H3.
What are the key properties of 5-chloro-2-[[8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxypurin-9-yl]methyl]-1,3-thiazole?
5-chloro-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 560.51 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-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 171791487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).