N-(1H-benzimidazol-2-ylmethyl)-9-cyclopentyl-2-morpholin-4-ylpurin-6-amine

C22H26N8O — CID 50930765

IUPACN-(1H-benzimidazol-2-ylmethyl)-9-cyclopentyl-2-morpholin-4-ylpurin-6-amine
SMILESc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4C3CCCC3)nc2c1
InChIInChI=1S/C22H26N8O/c1-2-6-15(5-1)30-14-24-19-20(23-13-18-25-16-7-3-4-8-17(16)26-18)27-22(28-21(19)30)29-9-11-31-12-10-29/h3-4,7-8,14-15H,1-2,5-6,9-13H2,(H,25,26)(H,23,27,28)
InChIKeyWYHSYKMBAZKOEA-UHFFFAOYSA-N
MW418.51 g/mol
LogP3.27
Rot. Bonds5

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

N-(1H-benzimidazol-2-ylmethyl)-9-cyclopentyl-2-morpholin-4-ylpurin-6-amine (PubChem CID 50930765) has the molecular formula C22H26N8O and a molecular weight of 418.51 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-9-cyclopentyl-2-morpholin-4-ylpurin-6-amine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-9-cyclopentyl-2-morpholin-4-ylpurin-6-amine
PubChem CID50930765
Molecular FormulaC22H26N8O
Molecular Weight418.51 g/mol
Exact Mass418.22
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-9-cyclopentyl-2-morpholin-4-ylpurin-6-amine
SMILESc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4C3CCCC3)nc2c1
InChIInChI=1S/C22H26N8O/c1-2-6-15(5-1)30-14-24-19-20(23-13-18-25-16-7-3-4-8-17(16)26-18)27-22(28-21(19)30)29-9-11-31-12-10-29/h3-4,7-8,14-15H,1-2,5-6,9-13H2,(H,25,26)(H,23,27,28)
InChIKeyWYHSYKMBAZKOEA-UHFFFAOYSA-N
XLogP3.27
TPSA96.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-9-cyclopentyl-2-morpholin-4-ylpurin-6-amine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-9-cyclopentyl-2-morpholin-4-ylpurin-6-amine (CID 50930765) is N-(1H-benzimidazol-2-ylmethyl)-9-cyclopentyl-2-morpholin-4-ylpurin-6-amine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-9-cyclopentyl-2-morpholin-4-ylpurin-6-amine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-9-cyclopentyl-2-morpholin-4-ylpurin-6-amine is c1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4C3CCCC3)nc2c1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-9-cyclopentyl-2-morpholin-4-ylpurin-6-amine?
The InChIKey is WYHSYKMBAZKOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O/c1-2-6-15(5-1)30-14-24-19-20(23-13-18-25-16-7-3-4-8-17(16)26-18)27-22(28-21(19)30)29-9-11-31-12-10-29/h3-4,7-8,14-15H,1-2,5-6,9-13H2,(H,25,26)(H,23,27,28).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-9-cyclopentyl-2-morpholin-4-ylpurin-6-amine?
N-(1H-benzimidazol-2-ylmethyl)-9-cyclopentyl-2-morpholin-4-ylpurin-6-amine has a molecular weight of 418.51 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-9-cyclopentyl-2-morpholin-4-ylpurin-6-amine is sourced from PubChem (CID 50930765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).