8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxy-9-[(2S)-1-pyridin-2-ylpropan-2-yl]purine

C29H34ClN7O2 — CID 171791746

About 8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxy-9-[(2S)-1-pyridin-2-ylpropan-2-yl]purine

8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxy-9-[(2S)-1-pyridin-2-ylpropan-2-yl]purine (PubChem CID 171791746) has the molecular formula C29H34ClN7O2 and a molecular weight of 548.09 g/mol. Its IUPAC name is 8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxy-9-[(2S)-1-pyridin-2-ylpropan-2-yl]purine.

Molecular Properties

• Compound Name: 8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxy-9-[(2S)-1-pyridin-2-ylpropan-2-yl]purine
• PubChem CID: 171791746
• Molecular Formula: C29H34ClN7O2
• Molecular Weight: 548.09 g/mol
• Exact Mass: 547.25
• IUPAC Name: 8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxy-9-[(2S)-1-pyridin-2-ylpropan-2-yl]purine
• SMILES: C[C@@H](Cc1ccccn1)n1c(-c2ccc(OCCN3CCNCC3)cc2Cl)nc2c(OC3(C)CC3)ncnc21
• InChI: InChI=1S/C29H34ClN7O2/c1-20(17-21-5-3-4-10-32-21)37-26(35-25-27(37)33-19-34-28(25)39-29(2)8-9-29)23-7-6-22(18-24(23)30)38-16-15-36-13-11-31-12-14-36/h3-7,10,18-20,31H,8-9,11-17H2,1-2H3/t20-/m0/s1
• InChIKey: KPPZPBMJHMOBOH-FQEVSTJZSA-N
• XLogP: 4.56
• TPSA: 90.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.09
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxy-9-[(2S)-1-pyridin-2-ylpropan-2-yl]purine?

The IUPAC name of 8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxy-9-[(2S)-1-pyridin-2-ylpropan-2-yl]purine (CID 171791746) is 8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxy-9-[(2S)-1-pyridin-2-ylpropan-2-yl]purine.

What is the SMILES notation for 8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxy-9-[(2S)-1-pyridin-2-ylpropan-2-yl]purine?

The canonical SMILES for 8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxy-9-[(2S)-1-pyridin-2-ylpropan-2-yl]purine is C[C@@H](Cc1ccccn1)n1c(-c2ccc(OCCN3CCNCC3)cc2Cl)nc2c(OC3(C)CC3)ncnc21.

What is the InChIKey of 8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxy-9-[(2S)-1-pyridin-2-ylpropan-2-yl]purine?

The InChIKey is KPPZPBMJHMOBOH-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H34ClN7O2/c1-20(17-21-5-3-4-10-32-21)37-26(35-25-27(37)33-19-34-28(25)39-29(2)8-9-29)23-7-6-22(18-24(23)30)38-16-15-36-13-11-31-12-14-36/h3-7,10,18-20,31H,8-9,11-17H2,1-2H3/t20-/m0/s1.

What are the key properties of 8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxy-9-[(2S)-1-pyridin-2-ylpropan-2-yl]purine?

8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxy-9-[(2S)-1-pyridin-2-ylpropan-2-yl]purine has a molecular weight of 548.09 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxy-9-[(2S)-1-pyridin-2-ylpropan-2-yl]purine is sourced from PubChem (CID 171791746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).