9-[[5-chloro-2-[[[3-(2-piperidin-1-ylethoxy)phenyl]methylamino]methyl]-1H-indol-7-yl]methyl]purin-6-amine

C29H33ClN8O — CID 129244635

IUPAC9-[[5-chloro-2-[[[3-(2-piperidin-1-ylethoxy)phenyl]methylamino]methyl]-1H-indol-7-yl]methyl]purin-6-amine
SMILESNc1ncnc2c1ncn2Cc1cc(Cl)cc2cc(CNCc3cccc(OCCN4CCCCC4)c3)[nH]c12
InChIInChI=1S/C29H33ClN8O/c30-23-12-21-14-24(36-26(21)22(13-23)17-38-19-35-27-28(31)33-18-34-29(27)38)16-32-15-20-5-4-6-25(11-20)39-10-9-37-7-2-1-3-8-37/h4-6,11-14,18-19,32,36H,1-3,7-10,15-17H2,(H2,31,33,34)
InChIKeyCJRPYZPHFQTJJB-UHFFFAOYSA-N
MW545.09 g/mol
LogP4.75
Rot. Bonds10

About 9-[[5-chloro-2-[[[3-(2-piperidin-1-ylethoxy)phenyl]methylamino]methyl]-1H-indol-7-yl]methyl]purin-6-amine

9-[[5-chloro-2-[[[3-(2-piperidin-1-ylethoxy)phenyl]methylamino]methyl]-1H-indol-7-yl]methyl]purin-6-amine (PubChem CID 129244635) has the molecular formula C29H33ClN8O and a molecular weight of 545.09 g/mol. Its IUPAC name is 9-[[5-chloro-2-[[[3-(2-piperidin-1-ylethoxy)phenyl]methylamino]methyl]-1H-indol-7-yl]methyl]purin-6-amine.

Molecular Properties

Compound Name9-[[5-chloro-2-[[[3-(2-piperidin-1-ylethoxy)phenyl]methylamino]methyl]-1H-indol-7-yl]methyl]purin-6-amine
PubChem CID129244635
Molecular FormulaC29H33ClN8O
Molecular Weight545.09 g/mol
Exact Mass544.25
IUPAC Name9-[[5-chloro-2-[[[3-(2-piperidin-1-ylethoxy)phenyl]methylamino]methyl]-1H-indol-7-yl]methyl]purin-6-amine
SMILESNc1ncnc2c1ncn2Cc1cc(Cl)cc2cc(CNCc3cccc(OCCN4CCCCC4)c3)[nH]c12
InChIInChI=1S/C29H33ClN8O/c30-23-12-21-14-24(36-26(21)22(13-23)17-38-19-35-27-28(31)33-18-34-29(27)38)16-32-15-20-5-4-6-25(11-20)39-10-9-37-7-2-1-3-8-37/h4-6,11-14,18-19,32,36H,1-3,7-10,15-17H2,(H2,31,33,34)
InChIKeyCJRPYZPHFQTJJB-UHFFFAOYSA-N
XLogP4.75
TPSA109.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.09
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[[5-chloro-2-[[[3-(2-piperidin-1-ylethoxy)phenyl]methylamino]methyl]-1H-indol-7-yl]methyl]purin-6-amine?
The IUPAC name of 9-[[5-chloro-2-[[[3-(2-piperidin-1-ylethoxy)phenyl]methylamino]methyl]-1H-indol-7-yl]methyl]purin-6-amine (CID 129244635) is 9-[[5-chloro-2-[[[3-(2-piperidin-1-ylethoxy)phenyl]methylamino]methyl]-1H-indol-7-yl]methyl]purin-6-amine.
What is the SMILES notation for 9-[[5-chloro-2-[[[3-(2-piperidin-1-ylethoxy)phenyl]methylamino]methyl]-1H-indol-7-yl]methyl]purin-6-amine?
The canonical SMILES for 9-[[5-chloro-2-[[[3-(2-piperidin-1-ylethoxy)phenyl]methylamino]methyl]-1H-indol-7-yl]methyl]purin-6-amine is Nc1ncnc2c1ncn2Cc1cc(Cl)cc2cc(CNCc3cccc(OCCN4CCCCC4)c3)[nH]c12.
What is the InChIKey of 9-[[5-chloro-2-[[[3-(2-piperidin-1-ylethoxy)phenyl]methylamino]methyl]-1H-indol-7-yl]methyl]purin-6-amine?
The InChIKey is CJRPYZPHFQTJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN8O/c30-23-12-21-14-24(36-26(21)22(13-23)17-38-19-35-27-28(31)33-18-34-29(27)38)16-32-15-20-5-4-6-25(11-20)39-10-9-37-7-2-1-3-8-37/h4-6,11-14,18-19,32,36H,1-3,7-10,15-17H2,(H2,31,33,34).
What are the key properties of 9-[[5-chloro-2-[[[3-(2-piperidin-1-ylethoxy)phenyl]methylamino]methyl]-1H-indol-7-yl]methyl]purin-6-amine?
9-[[5-chloro-2-[[[3-(2-piperidin-1-ylethoxy)phenyl]methylamino]methyl]-1H-indol-7-yl]methyl]purin-6-amine has a molecular weight of 545.09 g/mol, XLogP of 4.75, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[5-chloro-2-[[[3-(2-piperidin-1-ylethoxy)phenyl]methylamino]methyl]-1H-indol-7-yl]methyl]purin-6-amine is sourced from PubChem (CID 129244635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).