2-(4-pyridin-2-ylpiperazin-1-yl)-9-thiophen-3-yl-N-(3,4,5-trimethoxyphenyl)purin-6-amine

C27H28N8O3S — CID 117084723

IUPAC2-(4-pyridin-2-ylpiperazin-1-yl)-9-thiophen-3-yl-N-(3,4,5-trimethoxyphenyl)purin-6-amine
SMILESCOc1cc(Nc2nc(N3CCN(c4ccccn4)CC3)nc3c2ncn3-c2ccsc2)cc(OC)c1OC
InChIInChI=1S/C27H28N8O3S/c1-36-20-14-18(15-21(37-2)24(20)38-3)30-25-23-26(35(17-29-23)19-7-13-39-16-19)32-27(31-25)34-11-9-33(10-12-34)22-6-4-5-8-28-22/h4-8,13-17H,9-12H2,1-3H3,(H,30,31,32)
InChIKeyCNZIJBYJVSRNMJ-UHFFFAOYSA-N
MW544.64 g/mol
LogP4.37
Rot. Bonds8

About 2-(4-pyridin-2-ylpiperazin-1-yl)-9-thiophen-3-yl-N-(3,4,5-trimethoxyphenyl)purin-6-amine

2-(4-pyridin-2-ylpiperazin-1-yl)-9-thiophen-3-yl-N-(3,4,5-trimethoxyphenyl)purin-6-amine (PubChem CID 117084723) has the molecular formula C27H28N8O3S and a molecular weight of 544.64 g/mol. Its IUPAC name is 2-(4-pyridin-2-ylpiperazin-1-yl)-9-thiophen-3-yl-N-(3,4,5-trimethoxyphenyl)purin-6-amine.

Molecular Properties

Compound Name2-(4-pyridin-2-ylpiperazin-1-yl)-9-thiophen-3-yl-N-(3,4,5-trimethoxyphenyl)purin-6-amine
PubChem CID117084723
Molecular FormulaC27H28N8O3S
Molecular Weight544.64 g/mol
Exact Mass544.20
IUPAC Name2-(4-pyridin-2-ylpiperazin-1-yl)-9-thiophen-3-yl-N-(3,4,5-trimethoxyphenyl)purin-6-amine
SMILESCOc1cc(Nc2nc(N3CCN(c4ccccn4)CC3)nc3c2ncn3-c2ccsc2)cc(OC)c1OC
InChIInChI=1S/C27H28N8O3S/c1-36-20-14-18(15-21(37-2)24(20)38-3)30-25-23-26(35(17-29-23)19-7-13-39-16-19)32-27(31-25)34-11-9-33(10-12-34)22-6-4-5-8-28-22/h4-8,13-17H,9-12H2,1-3H3,(H,30,31,32)
InChIKeyCNZIJBYJVSRNMJ-UHFFFAOYSA-N
XLogP4.37
TPSA102.69 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.64
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-(4-pyridin-2-ylpiperazin-1-yl)-9-thiophen-3-yl-N-(3,4,5-trimethoxyphenyl)purin-6-amine?
The IUPAC name of 2-(4-pyridin-2-ylpiperazin-1-yl)-9-thiophen-3-yl-N-(3,4,5-trimethoxyphenyl)purin-6-amine (CID 117084723) is 2-(4-pyridin-2-ylpiperazin-1-yl)-9-thiophen-3-yl-N-(3,4,5-trimethoxyphenyl)purin-6-amine.
What is the SMILES notation for 2-(4-pyridin-2-ylpiperazin-1-yl)-9-thiophen-3-yl-N-(3,4,5-trimethoxyphenyl)purin-6-amine?
The canonical SMILES for 2-(4-pyridin-2-ylpiperazin-1-yl)-9-thiophen-3-yl-N-(3,4,5-trimethoxyphenyl)purin-6-amine is COc1cc(Nc2nc(N3CCN(c4ccccn4)CC3)nc3c2ncn3-c2ccsc2)cc(OC)c1OC.
What is the InChIKey of 2-(4-pyridin-2-ylpiperazin-1-yl)-9-thiophen-3-yl-N-(3,4,5-trimethoxyphenyl)purin-6-amine?
The InChIKey is CNZIJBYJVSRNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O3S/c1-36-20-14-18(15-21(37-2)24(20)38-3)30-25-23-26(35(17-29-23)19-7-13-39-16-19)32-27(31-25)34-11-9-33(10-12-34)22-6-4-5-8-28-22/h4-8,13-17H,9-12H2,1-3H3,(H,30,31,32).
What are the key properties of 2-(4-pyridin-2-ylpiperazin-1-yl)-9-thiophen-3-yl-N-(3,4,5-trimethoxyphenyl)purin-6-amine?
2-(4-pyridin-2-ylpiperazin-1-yl)-9-thiophen-3-yl-N-(3,4,5-trimethoxyphenyl)purin-6-amine has a molecular weight of 544.64 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyridin-2-ylpiperazin-1-yl)-9-thiophen-3-yl-N-(3,4,5-trimethoxyphenyl)purin-6-amine is sourced from PubChem (CID 117084723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).