9-benzyl-8-[2-chloro-4-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine

C30H35ClN6O2 — CID 171791542

IUPAC9-benzyl-8-[2-chloro-4-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine
SMILESC[C@@H]1CN(CCOc2ccc(-c3nc4c(OC5(C)CC5)ncnc4n3Cc3ccccc3)c(Cl)c2)C[C@H](C)N1
InChIInChI=1S/C30H35ClN6O2/c1-20-16-36(17-21(2)34-20)13-14-38-23-9-10-24(25(31)15-23)27-35-26-28(37(27)18-22-7-5-4-6-8-22)32-19-33-29(26)39-30(3)11-12-30/h4-10,15,19-21,34H,11-14,16-18H2,1-3H3/t20-,21+
InChIKeyYEGWWUVCXZQCLD-OYRHEFFESA-N
MW547.10 g/mol
LogP5.19
Rot. Bonds9

About 9-benzyl-8-[2-chloro-4-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine

9-benzyl-8-[2-chloro-4-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine (PubChem CID 171791542) has the molecular formula C30H35ClN6O2 and a molecular weight of 547.10 g/mol. Its IUPAC name is 9-benzyl-8-[2-chloro-4-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine.

Molecular Properties

Compound Name9-benzyl-8-[2-chloro-4-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine
PubChem CID171791542
Molecular FormulaC30H35ClN6O2
Molecular Weight547.10 g/mol
Exact Mass546.25
IUPAC Name9-benzyl-8-[2-chloro-4-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine
SMILESC[C@@H]1CN(CCOc2ccc(-c3nc4c(OC5(C)CC5)ncnc4n3Cc3ccccc3)c(Cl)c2)C[C@H](C)N1
InChIInChI=1S/C30H35ClN6O2/c1-20-16-36(17-21(2)34-20)13-14-38-23-9-10-24(25(31)15-23)27-35-26-28(37(27)18-22-7-5-4-6-8-22)32-19-33-29(26)39-30(3)11-12-30/h4-10,15,19-21,34H,11-14,16-18H2,1-3H3/t20-,21+
InChIKeyYEGWWUVCXZQCLD-OYRHEFFESA-N
XLogP5.19
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.10
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 9-benzyl-8-[2-chloro-4-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethoxy]phenyl]-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 9-benzyl-8-[2-chloro-4-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine?
The IUPAC name of 9-benzyl-8-[2-chloro-4-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine (CID 171791542) is 9-benzyl-8-[2-chloro-4-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine.
What is the SMILES notation for 9-benzyl-8-[2-chloro-4-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine?
The canonical SMILES for 9-benzyl-8-[2-chloro-4-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine is C[C@@H]1CN(CCOc2ccc(-c3nc4c(OC5(C)CC5)ncnc4n3Cc3ccccc3)c(Cl)c2)C[C@H](C)N1.
What is the InChIKey of 9-benzyl-8-[2-chloro-4-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine?
The InChIKey is YEGWWUVCXZQCLD-OYRHEFFESA-N. The full InChI is InChI=1S/C30H35ClN6O2/c1-20-16-36(17-21(2)34-20)13-14-38-23-9-10-24(25(31)15-23)27-35-26-28(37(27)18-22-7-5-4-6-8-22)32-19-33-29(26)39-30(3)11-12-30/h4-10,15,19-21,34H,11-14,16-18H2,1-3H3/t20-,21+.
What are the key properties of 9-benzyl-8-[2-chloro-4-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine?
9-benzyl-8-[2-chloro-4-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine has a molecular weight of 547.10 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-8-[2-chloro-4-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine is sourced from PubChem (CID 171791542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).