2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylic acid

C22H20N8O3S — CID 45382281

IUPAC2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)nc12
InChIInChI=1S/C22H20N8O3S/c31-21(32)14-2-1-3-15-17(14)26-16(25-15)10-23-19-18-20(30(12-24-18)13-4-9-34-11-13)28-22(27-19)29-5-7-33-8-6-29/h1-4,9,11-12H,5-8,10H2,(H,25,26)(H,31,32)(H,23,27,28)
InChIKeyVWRXWMHZLWTFNL-UHFFFAOYSA-N
MW476.52 g/mol
LogP2.90
Rot. Bonds6

About 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylic acid

2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylic acid (PubChem CID 45382281) has the molecular formula C22H20N8O3S and a molecular weight of 476.52 g/mol. Its IUPAC name is 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylic acid
PubChem CID45382281
Molecular FormulaC22H20N8O3S
Molecular Weight476.52 g/mol
Exact Mass476.14
IUPAC Name2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)nc12
InChIInChI=1S/C22H20N8O3S/c31-21(32)14-2-1-3-15-17(14)26-16(25-15)10-23-19-18-20(30(12-24-18)13-4-9-34-11-13)28-22(27-19)29-5-7-33-8-6-29/h1-4,9,11-12H,5-8,10H2,(H,25,26)(H,31,32)(H,23,27,28)
InChIKeyVWRXWMHZLWTFNL-UHFFFAOYSA-N
XLogP2.90
TPSA134.08 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylic acid (CID 45382281) is 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylic acid is O=C(O)c1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)nc12.
What is the InChIKey of 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylic acid?
The InChIKey is VWRXWMHZLWTFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O3S/c31-21(32)14-2-1-3-15-17(14)26-16(25-15)10-23-19-18-20(30(12-24-18)13-4-9-34-11-13)28-22(27-19)29-5-7-33-8-6-29/h1-4,9,11-12H,5-8,10H2,(H,25,26)(H,31,32)(H,23,27,28).
What are the key properties of 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylic acid?
2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylic acid has a molecular weight of 476.52 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 45382281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).