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

C26H19N9S — CID 117093349

IUPAC6-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-9-thiophen-3-ylpurine-2,6-diamine
SMILESc1ccc2c(Nc3nc(NCc4nc5ccccc5[nH]4)c4ncn(-c5ccsc5)c4n3)nccc2c1
InChIInChI=1S/C26H19N9S/c1-2-6-18-16(5-1)9-11-27-23(18)32-26-33-24(28-13-21-30-19-7-3-4-8-20(19)31-21)22-25(34-26)35(15-29-22)17-10-12-36-14-17/h1-12,14-15H,13H2,(H,30,31)(H2,27,28,32,33,34)
InChIKeyKRIFUULLWYRCRQ-UHFFFAOYSA-N
MW489.57 g/mol
LogP5.66
Rot. Bonds6

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

6-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-9-thiophen-3-ylpurine-2,6-diamine (PubChem CID 117093349) 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-isoquinolin-1-yl-9-thiophen-3-ylpurine-2,6-diamine.

Molecular Properties

Compound Name6-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-9-thiophen-3-ylpurine-2,6-diamine
PubChem CID117093349
Molecular FormulaC26H19N9S
Molecular Weight489.57 g/mol
Exact Mass489.15
IUPAC Name6-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-9-thiophen-3-ylpurine-2,6-diamine
SMILESc1ccc2c(Nc3nc(NCc4nc5ccccc5[nH]4)c4ncn(-c5ccsc5)c4n3)nccc2c1
InChIInChI=1S/C26H19N9S/c1-2-6-18-16(5-1)9-11-27-23(18)32-26-33-24(28-13-21-30-19-7-3-4-8-20(19)31-21)22-25(34-26)35(15-29-22)17-10-12-36-14-17/h1-12,14-15H,13H2,(H,30,31)(H2,27,28,32,33,34)
InChIKeyKRIFUULLWYRCRQ-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

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Frequently Asked Questions

What is the IUPAC name of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-9-thiophen-3-ylpurine-2,6-diamine?
The IUPAC name of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-9-thiophen-3-ylpurine-2,6-diamine (CID 117093349) is 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-9-thiophen-3-ylpurine-2,6-diamine.
What is the SMILES notation for 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-9-thiophen-3-ylpurine-2,6-diamine?
The canonical SMILES for 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-9-thiophen-3-ylpurine-2,6-diamine is c1ccc2c(Nc3nc(NCc4nc5ccccc5[nH]4)c4ncn(-c5ccsc5)c4n3)nccc2c1.
What is the InChIKey of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-9-thiophen-3-ylpurine-2,6-diamine?
The InChIKey is KRIFUULLWYRCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N9S/c1-2-6-18-16(5-1)9-11-27-23(18)32-26-33-24(28-13-21-30-19-7-3-4-8-20(19)31-21)22-25(34-26)35(15-29-22)17-10-12-36-14-17/h1-12,14-15H,13H2,(H,30,31)(H2,27,28,32,33,34).
What are the key properties of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-9-thiophen-3-ylpurine-2,6-diamine?
6-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-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-isoquinolin-1-yl-9-thiophen-3-ylpurine-2,6-diamine is sourced from PubChem (CID 117093349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).