N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-thiophen-3-ylpurin-6-amine

C26H29N9OS — CID 117081845

IUPACN-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-thiophen-3-ylpurin-6-amine
SMILESc1ccc2[nH]c(CNc3nc(N4CCC(N5CCOCC5)CC4)nc4c3ncn4-c3ccsc3)nc2c1
InChIInChI=1S/C26H29N9OS/c1-2-4-21-20(3-1)29-22(30-21)15-27-24-23-25(35(17-28-23)19-7-14-37-16-19)32-26(31-24)34-8-5-18(6-9-34)33-10-12-36-13-11-33/h1-4,7,14,16-18H,5-6,8-13,15H2,(H,29,30)(H,27,31,32)
InChIKeyUXFRGLWRXWEEHG-UHFFFAOYSA-N
MW515.65 g/mol
LogP3.67
Rot. Bonds6

About N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-thiophen-3-ylpurin-6-amine

N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-thiophen-3-ylpurin-6-amine (PubChem CID 117081845) has the molecular formula C26H29N9OS and a molecular weight of 515.65 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-thiophen-3-ylpurin-6-amine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-thiophen-3-ylpurin-6-amine
PubChem CID117081845
Molecular FormulaC26H29N9OS
Molecular Weight515.65 g/mol
Exact Mass515.22
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-thiophen-3-ylpurin-6-amine
SMILESc1ccc2[nH]c(CNc3nc(N4CCC(N5CCOCC5)CC4)nc4c3ncn4-c3ccsc3)nc2c1
InChIInChI=1S/C26H29N9OS/c1-2-4-21-20(3-1)29-22(30-21)15-27-24-23-25(35(17-28-23)19-7-14-37-16-19)32-26(31-24)34-8-5-18(6-9-34)33-10-12-36-13-11-33/h1-4,7,14,16-18H,5-6,8-13,15H2,(H,29,30)(H,27,31,32)
InChIKeyUXFRGLWRXWEEHG-UHFFFAOYSA-N
XLogP3.67
TPSA100.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.65
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-thiophen-3-ylpurin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-thiophen-3-ylpurin-6-amine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-thiophen-3-ylpurin-6-amine (CID 117081845) is N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-thiophen-3-ylpurin-6-amine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-thiophen-3-ylpurin-6-amine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-thiophen-3-ylpurin-6-amine is c1ccc2[nH]c(CNc3nc(N4CCC(N5CCOCC5)CC4)nc4c3ncn4-c3ccsc3)nc2c1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-thiophen-3-ylpurin-6-amine?
The InChIKey is UXFRGLWRXWEEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N9OS/c1-2-4-21-20(3-1)29-22(30-21)15-27-24-23-25(35(17-28-23)19-7-14-37-16-19)32-26(31-24)34-8-5-18(6-9-34)33-10-12-36-13-11-33/h1-4,7,14,16-18H,5-6,8-13,15H2,(H,29,30)(H,27,31,32).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-thiophen-3-ylpurin-6-amine?
N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-thiophen-3-ylpurin-6-amine has a molecular weight of 515.65 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-thiophen-3-ylpurin-6-amine is sourced from PubChem (CID 117081845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).