6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine

C26H19N9S — CID 117090401

IUPAC6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine
SMILESc1cnc2ccc(Nc3nc(NCc4nc5ccccc5[nH]4)c4ncn(-c5ccsc5)c4n3)cc2c1
InChIInChI=1S/C26H19N9S/c1-2-6-21-20(5-1)31-22(32-21)13-28-24-23-25(35(15-29-23)18-9-11-36-14-18)34-26(33-24)30-17-7-8-19-16(12-17)4-3-10-27-19/h1-12,14-15H,13H2,(H,31,32)(H2,28,30,33,34)
InChIKeyQEAVLTBINBHAAO-UHFFFAOYSA-N
MW489.57 g/mol
LogP5.66
Rot. Bonds6

About 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine

6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine (PubChem CID 117090401) has the molecular formula C26H19N9S and a molecular weight of 489.57 g/mol. Its IUPAC name is 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine.

Molecular Properties

Compound Name6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine
PubChem CID117090401
Molecular FormulaC26H19N9S
Molecular Weight489.57 g/mol
Exact Mass489.15
IUPAC Name6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine
SMILESc1cnc2ccc(Nc3nc(NCc4nc5ccccc5[nH]4)c4ncn(-c5ccsc5)c4n3)cc2c1
InChIInChI=1S/C26H19N9S/c1-2-6-21-20(5-1)31-22(32-21)13-28-24-23-25(35(15-29-23)18-9-11-36-14-18)34-26(33-24)30-17-7-8-19-16(12-17)4-3-10-27-19/h1-12,14-15H,13H2,(H,31,32)(H2,28,30,33,34)
InChIKeyQEAVLTBINBHAAO-UHFFFAOYSA-N
XLogP5.66
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine 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 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine?
The IUPAC name of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine (CID 117090401) is 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine.
What is the SMILES notation for 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine?
The canonical SMILES for 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine is c1cnc2ccc(Nc3nc(NCc4nc5ccccc5[nH]4)c4ncn(-c5ccsc5)c4n3)cc2c1.
What is the InChIKey of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine?
The InChIKey is QEAVLTBINBHAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N9S/c1-2-6-21-20(5-1)31-22(32-21)13-28-24-23-25(35(15-29-23)18-9-11-36-14-18)34-26(33-24)30-17-7-8-19-16(12-17)4-3-10-27-19/h1-12,14-15H,13H2,(H,31,32)(H2,28,30,33,34).
What are the key properties of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine?
6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine has a molecular weight of 489.57 g/mol, XLogP of 5.66, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine is sourced from PubChem (CID 117090401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).