2-[6-(1H-benzimidazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one

C23H26N8O — CID 130229634

IUPAC2-[6-(1H-benzimidazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one
SMILESO=C1CCCCC1n1cnc2c(NCc3nc4ccccc4[nH]3)nc(N3CCCC3)nc21
InChIInChI=1S/C23H26N8O/c32-18-10-4-3-9-17(18)31-14-25-20-21(28-23(29-22(20)31)30-11-5-6-12-30)24-13-19-26-15-7-1-2-8-16(15)27-19/h1-2,7-8,14,17H,3-6,9-13H2,(H,26,27)(H,24,28,29)
InChIKeyVLUQMGIOVJEUBY-UHFFFAOYSA-N
MW430.52 g/mol
LogP3.60
Rot. Bonds5

About 2-[6-(1H-benzimidazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one

2-[6-(1H-benzimidazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one (PubChem CID 130229634) has the molecular formula C23H26N8O and a molecular weight of 430.52 g/mol. Its IUPAC name is 2-[6-(1H-benzimidazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[6-(1H-benzimidazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one
PubChem CID130229634
Molecular FormulaC23H26N8O
Molecular Weight430.52 g/mol
Exact Mass430.22
IUPAC Name2-[6-(1H-benzimidazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one
SMILESO=C1CCCCC1n1cnc2c(NCc3nc4ccccc4[nH]3)nc(N3CCCC3)nc21
InChIInChI=1S/C23H26N8O/c32-18-10-4-3-9-17(18)31-14-25-20-21(28-23(29-22(20)31)30-11-5-6-12-30)24-13-19-26-15-7-1-2-8-16(15)27-19/h1-2,7-8,14,17H,3-6,9-13H2,(H,26,27)(H,24,28,29)
InChIKeyVLUQMGIOVJEUBY-UHFFFAOYSA-N
XLogP3.60
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[6-(1,3-benzothiazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one
CID 130228790
N-(1H-benzimidazol-2-ylmethyl)-9-cyclopentyl-2-morpholin-4-ylpurin-6-amine
CID 50930765
2-[6-(3H-indol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one
CID 130246608
N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-(2-morpholin-4-ylethyl)purin-6-amine
CID 50930759
6-N-(1H-benzimidazol-2-ylmethyl)-9-cyclohexyl-2-N-pyridin-4-ylpurine-2,6-diamine
CID 117085764
2-[6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one
CID 130246233
6-N-(1H-benzimidazol-2-ylmethyl)-9-cyclohexyl-2-N-(4-morpholin-4-ylphenyl)purine-2,6-diamine
CID 117089964
4-[6-(1H-benzimidazol-2-ylmethylamino)-9-cyclohexylpurin-2-yl]-N-cyclopropylbenzamide
CID 117081549
6-N-(1H-benzimidazol-2-ylmethyl)-9-cyclohexyl-2-N-pyrazin-2-ylpurine-2,6-diamine
CID 117089912
cis-(1S,2R)-2-[6-(1,3-benzothiazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-ol
CID 130246446
2-(3-aminoazetidin-1-yl)-N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)purin-6-amine
CID 118410521
[1-[4-(1H-benzimidazol-2-ylmethylamino)-7-bromoimidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-2-yl]methanol
CID 166728540

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1H-benzimidazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one?
The IUPAC name of 2-[6-(1H-benzimidazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one (CID 130229634) is 2-[6-(1H-benzimidazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one.
What is the SMILES notation for 2-[6-(1H-benzimidazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one?
The canonical SMILES for 2-[6-(1H-benzimidazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one is O=C1CCCCC1n1cnc2c(NCc3nc4ccccc4[nH]3)nc(N3CCCC3)nc21.
What is the InChIKey of 2-[6-(1H-benzimidazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one?
The InChIKey is VLUQMGIOVJEUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O/c32-18-10-4-3-9-17(18)31-14-25-20-21(28-23(29-22(20)31)30-11-5-6-12-30)24-13-19-26-15-7-1-2-8-16(15)27-19/h1-2,7-8,14,17H,3-6,9-13H2,(H,26,27)(H,24,28,29).
What are the key properties of 2-[6-(1H-benzimidazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one?
2-[6-(1H-benzimidazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one has a molecular weight of 430.52 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1H-benzimidazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one is sourced from PubChem (CID 130229634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).