8-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurine

C29H32Cl2N6O2 — CID 171791737

IUPAC8-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurine
SMILESCN1CCN(CCOc2ccc(-c3nc4c(OC5(C)CC5)ncnc4n3Cc3cccc(Cl)c3)c(Cl)c2)CC1
InChIInChI=1S/C29H32Cl2N6O2/c1-29(8-9-29)39-28-25-27(32-19-33-28)37(18-20-4-3-5-21(30)16-20)26(34-25)23-7-6-22(17-24(23)31)38-15-14-36-12-10-35(2)11-13-36/h3-7,16-17,19H,8-15,18H2,1-2H3
InChIKeyFXHDZKPNXKNBJJ-UHFFFAOYSA-N
MW567.52 g/mol
LogP5.41
Rot. Bonds9

About 8-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurine

8-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurine (PubChem CID 171791737) has the molecular formula C29H32Cl2N6O2 and a molecular weight of 567.52 g/mol. Its IUPAC name is 8-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurine.

Molecular Properties

Compound Name8-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurine
PubChem CID171791737
Molecular FormulaC29H32Cl2N6O2
Molecular Weight567.52 g/mol
Exact Mass566.20
IUPAC Name8-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurine
SMILESCN1CCN(CCOc2ccc(-c3nc4c(OC5(C)CC5)ncnc4n3Cc3cccc(Cl)c3)c(Cl)c2)CC1
InChIInChI=1S/C29H32Cl2N6O2/c1-29(8-9-29)39-28-25-27(32-19-33-28)37(18-20-4-3-5-21(30)16-20)26(34-25)23-7-6-22(17-24(23)31)38-15-14-36-12-10-35(2)11-13-36/h3-7,16-17,19H,8-15,18H2,1-2H3
InChIKeyFXHDZKPNXKNBJJ-UHFFFAOYSA-N
XLogP5.41
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.52
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

8-(4-butoxy-2-chlorophenyl)-9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurine
CID 171791551
4-[3-chloro-4-[9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurin-8-yl]phenoxy]-2-methylbutanoic acid
CID 171791899
9-benzyl-8-[2-chloro-4-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine
CID 171791542
9-benzyl-8-[2-chloro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine
CID 171791533
1-[3-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]propyl]azetidin-3-ol
CID 171791640
9-benzyl-8-[2-chloro-4-[2-(3,6-diazabicyclo[3.1.1]heptan-6-yl)ethoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine
CID 171791399
2-[[8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxypurin-9-yl]methyl]-1,3-thiazole
CID 171791777
(3R)-4-[2-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]ethyl]-3-methylpiperazin-2-one
CID 171791725
8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxy-9-(2-pyridin-3-ylethyl)purine
CID 171791641
(3R)-1-[2-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]ethyl]-3-methylpiperazin-2-one
CID 171791822
5-chloro-2-[[8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxypurin-9-yl]methyl]-1,3-thiazole
CID 171791487
8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-9-[(4-methoxy-2-pyridinyl)methyl]-6-(1-methylcyclopropyl)oxypurine
CID 171791563

Frequently Asked Questions

What is the IUPAC name of 8-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurine?
The IUPAC name of 8-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurine (CID 171791737) is 8-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurine.
What is the SMILES notation for 8-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurine?
The canonical SMILES for 8-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurine is CN1CCN(CCOc2ccc(-c3nc4c(OC5(C)CC5)ncnc4n3Cc3cccc(Cl)c3)c(Cl)c2)CC1.
What is the InChIKey of 8-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurine?
The InChIKey is FXHDZKPNXKNBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N6O2/c1-29(8-9-29)39-28-25-27(32-19-33-28)37(18-20-4-3-5-21(30)16-20)26(34-25)23-7-6-22(17-24(23)31)38-15-14-36-12-10-35(2)11-13-36/h3-7,16-17,19H,8-15,18H2,1-2H3.
What are the key properties of 8-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurine?
8-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurine has a molecular weight of 567.52 g/mol, XLogP of 5.41, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurine is sourced from PubChem (CID 171791737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).