8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-9-[(4-methoxy-2-pyridinyl)methyl]-6-(1-methylcyclopropyl)oxypurine

C28H32ClN7O3 — CID 171791563

IUPAC8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-9-[(4-methoxy-2-pyridinyl)methyl]-6-(1-methylcyclopropyl)oxypurine
SMILESCOc1ccnc(Cn2c(-c3ccc(OCCN4CCNCC4)cc3Cl)nc3c(OC4(C)CC4)ncnc32)c1
InChIInChI=1S/C28H32ClN7O3/c1-28(6-7-28)39-27-24-26(32-18-33-27)36(17-19-15-20(37-2)5-8-31-19)25(34-24)22-4-3-21(16-23(22)29)38-14-13-35-11-9-30-10-12-35/h3-5,8,15-16,18,30H,6-7,9-14,17H2,1-2H3
InChIKeyJBXMCTHNYRICHB-UHFFFAOYSA-N
MW550.06 g/mol
LogP3.81
Rot. Bonds10

About 8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-9-[(4-methoxy-2-pyridinyl)methyl]-6-(1-methylcyclopropyl)oxypurine

8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-9-[(4-methoxy-2-pyridinyl)methyl]-6-(1-methylcyclopropyl)oxypurine (PubChem CID 171791563) has the molecular formula C28H32ClN7O3 and a molecular weight of 550.06 g/mol. Its IUPAC name is 8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-9-[(4-methoxy-2-pyridinyl)methyl]-6-(1-methylcyclopropyl)oxypurine.

Molecular Properties

Compound Name8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-9-[(4-methoxy-2-pyridinyl)methyl]-6-(1-methylcyclopropyl)oxypurine
PubChem CID171791563
Molecular FormulaC28H32ClN7O3
Molecular Weight550.06 g/mol
Exact Mass549.23
IUPAC Name8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-9-[(4-methoxy-2-pyridinyl)methyl]-6-(1-methylcyclopropyl)oxypurine
SMILESCOc1ccnc(Cn2c(-c3ccc(OCCN4CCNCC4)cc3Cl)nc3c(OC4(C)CC4)ncnc32)c1
InChIInChI=1S/C28H32ClN7O3/c1-28(6-7-28)39-27-24-26(32-18-33-27)36(17-19-15-20(37-2)5-8-31-19)25(34-24)22-4-3-21(16-23(22)29)38-14-13-35-11-9-30-10-12-35/h3-5,8,15-16,18,30H,6-7,9-14,17H2,1-2H3
InChIKeyJBXMCTHNYRICHB-UHFFFAOYSA-N
XLogP3.81
TPSA99.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.06
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-9-[(4-methoxy-2-pyridinyl)methyl]-6-(1-methylcyclopropyl)oxypurine 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-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-9-[(4-methoxy-2-pyridinyl)methyl]-6-(1-methylcyclopropyl)oxypurine?
The IUPAC name of 8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-9-[(4-methoxy-2-pyridinyl)methyl]-6-(1-methylcyclopropyl)oxypurine (CID 171791563) is 8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-9-[(4-methoxy-2-pyridinyl)methyl]-6-(1-methylcyclopropyl)oxypurine.
What is the SMILES notation for 8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-9-[(4-methoxy-2-pyridinyl)methyl]-6-(1-methylcyclopropyl)oxypurine?
The canonical SMILES for 8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-9-[(4-methoxy-2-pyridinyl)methyl]-6-(1-methylcyclopropyl)oxypurine is COc1ccnc(Cn2c(-c3ccc(OCCN4CCNCC4)cc3Cl)nc3c(OC4(C)CC4)ncnc32)c1.
What is the InChIKey of 8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-9-[(4-methoxy-2-pyridinyl)methyl]-6-(1-methylcyclopropyl)oxypurine?
The InChIKey is JBXMCTHNYRICHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN7O3/c1-28(6-7-28)39-27-24-26(32-18-33-27)36(17-19-15-20(37-2)5-8-31-19)25(34-24)22-4-3-21(16-23(22)29)38-14-13-35-11-9-30-10-12-35/h3-5,8,15-16,18,30H,6-7,9-14,17H2,1-2H3.
What are the key properties of 8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-9-[(4-methoxy-2-pyridinyl)methyl]-6-(1-methylcyclopropyl)oxypurine?
8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-9-[(4-methoxy-2-pyridinyl)methyl]-6-(1-methylcyclopropyl)oxypurine has a molecular weight of 550.06 g/mol, XLogP of 3.81, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-9-[(4-methoxy-2-pyridinyl)methyl]-6-(1-methylcyclopropyl)oxypurine is sourced from PubChem (CID 171791563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).