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

C21H20N8OS — CID 45115629

IUPACN-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine
SMILESc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)nc2c1
InChIInChI=1S/C21H20N8OS/c1-2-4-16-15(3-1)24-17(25-16)11-22-19-18-20(29(13-23-18)14-5-10-31-12-14)27-21(26-19)28-6-8-30-9-7-28/h1-5,10,12-13H,6-9,11H2,(H,24,25)(H,22,26,27)
InChIKeyNIFSAJKTGRRAOJ-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.20
Rot. Bonds5

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

N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine (PubChem CID 45115629) has the molecular formula C21H20N8OS and a molecular weight of 432.51 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine
PubChem CID45115629
Molecular FormulaC21H20N8OS
Molecular Weight432.51 g/mol
Exact Mass432.15
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine
SMILESc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)nc2c1
InChIInChI=1S/C21H20N8OS/c1-2-4-16-15(3-1)24-17(25-16)11-22-19-18-20(29(13-23-18)14-5-10-31-12-14)27-21(26-19)28-6-8-30-9-7-28/h1-5,10,12-13H,6-9,11H2,(H,24,25)(H,22,26,27)
InChIKeyNIFSAJKTGRRAOJ-UHFFFAOYSA-N
XLogP3.20
TPSA96.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine (CID 45115629) is N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine is c1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)nc2c1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine?
The InChIKey is NIFSAJKTGRRAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8OS/c1-2-4-16-15(3-1)24-17(25-16)11-22-19-18-20(29(13-23-18)14-5-10-31-12-14)27-21(26-19)28-6-8-30-9-7-28/h1-5,10,12-13H,6-9,11H2,(H,24,25)(H,22,26,27).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine?
N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine has a molecular weight of 432.51 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine is sourced from PubChem (CID 45115629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).