8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxy-9-(2-pyridin-3-ylethyl)purine

C28H32ClN7O2 — CID 171791641

IUPAC8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxy-9-(2-pyridin-3-ylethyl)purine
SMILESCC1(Oc2ncnc3c2nc(-c2ccc(OCCN4CCNCC4)cc2Cl)n3CCc2cccnc2)CC1
InChIInChI=1S/C28H32ClN7O2/c1-28(7-8-28)38-27-24-26(32-19-33-27)36(12-6-20-3-2-9-31-18-20)25(34-24)22-5-4-21(17-23(22)29)37-16-15-35-13-10-30-11-14-35/h2-5,9,17-19,30H,6-8,10-16H2,1H3
InChIKeyQFHNNHCEPSGPGL-UHFFFAOYSA-N
MW534.06 g/mol
LogP4.00
Rot. Bonds10

About 8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxy-9-(2-pyridin-3-ylethyl)purine

8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxy-9-(2-pyridin-3-ylethyl)purine (PubChem CID 171791641) has the molecular formula C28H32ClN7O2 and a molecular weight of 534.06 g/mol. Its IUPAC name is 8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxy-9-(2-pyridin-3-ylethyl)purine.

Molecular Properties

Compound Name8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxy-9-(2-pyridin-3-ylethyl)purine
PubChem CID171791641
Molecular FormulaC28H32ClN7O2
Molecular Weight534.06 g/mol
Exact Mass533.23
IUPAC Name8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxy-9-(2-pyridin-3-ylethyl)purine
SMILESCC1(Oc2ncnc3c2nc(-c2ccc(OCCN4CCNCC4)cc2Cl)n3CCc2cccnc2)CC1
InChIInChI=1S/C28H32ClN7O2/c1-28(7-8-28)38-27-24-26(32-19-33-27)36(12-6-20-3-2-9-31-18-20)25(34-24)22-5-4-21(17-23(22)29)37-16-15-35-13-10-30-11-14-35/h2-5,9,17-19,30H,6-8,10-16H2,1H3
InChIKeyQFHNNHCEPSGPGL-UHFFFAOYSA-N
XLogP4.00
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.06
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxy-9-(2-pyridin-3-ylethyl)purine?
The IUPAC name of 8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxy-9-(2-pyridin-3-ylethyl)purine (CID 171791641) is 8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxy-9-(2-pyridin-3-ylethyl)purine.
What is the SMILES notation for 8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxy-9-(2-pyridin-3-ylethyl)purine?
The canonical SMILES for 8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxy-9-(2-pyridin-3-ylethyl)purine is CC1(Oc2ncnc3c2nc(-c2ccc(OCCN4CCNCC4)cc2Cl)n3CCc2cccnc2)CC1.
What is the InChIKey of 8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxy-9-(2-pyridin-3-ylethyl)purine?
The InChIKey is QFHNNHCEPSGPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN7O2/c1-28(7-8-28)38-27-24-26(32-19-33-27)36(12-6-20-3-2-9-31-18-20)25(34-24)22-5-4-21(17-23(22)29)37-16-15-35-13-10-30-11-14-35/h2-5,9,17-19,30H,6-8,10-16H2,1H3.
What are the key properties of 8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxy-9-(2-pyridin-3-ylethyl)purine?
8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxy-9-(2-pyridin-3-ylethyl)purine has a molecular weight of 534.06 g/mol, XLogP of 4.00, 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-(2-pyridin-3-ylethyl)purine is sourced from PubChem (CID 171791641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).