N-(1H-benzimidazol-2-ylmethyl)-2-(1-benzothiophen-3-yl)-9-phenylpurin-6-amine

C27H19N7S — CID 117082013

IUPACN-(1H-benzimidazol-2-ylmethyl)-2-(1-benzothiophen-3-yl)-9-phenylpurin-6-amine
SMILESc1ccc(-n2cnc3c(NCc4nc5ccccc5[nH]4)nc(-c4csc5ccccc45)nc32)cc1
InChIInChI=1S/C27H19N7S/c1-2-8-17(9-3-1)34-16-29-24-26(28-14-23-30-20-11-5-6-12-21(20)31-23)32-25(33-27(24)34)19-15-35-22-13-7-4-10-18(19)22/h1-13,15-16H,14H2,(H,30,31)(H,28,32,33)
InChIKeyZUDAHRVKOTULTJ-UHFFFAOYSA-N
MW473.57 g/mol
LogP6.19
Rot. Bonds5

About N-(1H-benzimidazol-2-ylmethyl)-2-(1-benzothiophen-3-yl)-9-phenylpurin-6-amine

N-(1H-benzimidazol-2-ylmethyl)-2-(1-benzothiophen-3-yl)-9-phenylpurin-6-amine (PubChem CID 117082013) has the molecular formula C27H19N7S and a molecular weight of 473.57 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-2-(1-benzothiophen-3-yl)-9-phenylpurin-6-amine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-2-(1-benzothiophen-3-yl)-9-phenylpurin-6-amine
PubChem CID117082013
Molecular FormulaC27H19N7S
Molecular Weight473.57 g/mol
Exact Mass473.14
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-2-(1-benzothiophen-3-yl)-9-phenylpurin-6-amine
SMILESc1ccc(-n2cnc3c(NCc4nc5ccccc5[nH]4)nc(-c4csc5ccccc45)nc32)cc1
InChIInChI=1S/C27H19N7S/c1-2-8-17(9-3-1)34-16-29-24-26(28-14-23-30-20-11-5-6-12-21(20)31-23)32-25(33-27(24)34)19-15-35-22-13-7-4-10-18(19)22/h1-13,15-16H,14H2,(H,30,31)(H,28,32,33)
InChIKeyZUDAHRVKOTULTJ-UHFFFAOYSA-N
XLogP6.19
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-benzothiophen-3-yl)-9-phenyl-N-(pyridin-3-ylmethyl)purin-6-amine
CID 117091216
6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(1-methylbenzimidazol-2-yl)-9-phenylpurine-2,6-diamine
CID 117092617
4-[6-(1H-benzimidazol-2-ylmethylamino)-9-thiophen-3-ylpurin-2-yl]-N-cyclopropylbenzamide
CID 45115625
6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurine-2,6-diamine
CID 117089901
1-[2-[2-(1-benzothiophen-3-yl)-6-(benzylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117090977
2-(3-aminoazetidin-1-yl)-N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)purin-6-amine
CID 118410521
N-benzyl-2-phenyl-9-thiophen-3-ylpurin-6-amine
CID 117081803
2-(1-benzothiophen-3-yl)-9-propan-2-yl-N-(2-thiophen-3-ylethyl)purin-6-amine
CID 59408928
N-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine
CID 45100444
N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-piperidin-1-ylpurin-6-amine;N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-pyrrolidin-1-ylpurin-6-amine;N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-amine;9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine
CID 160831908
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-propan-2-yl-2-N-pyridin-2-ylpurine-2,6-diamine
CID 117093366

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-(1-benzothiophen-3-yl)-9-phenylpurin-6-amine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-(1-benzothiophen-3-yl)-9-phenylpurin-6-amine (CID 117082013) is N-(1H-benzimidazol-2-ylmethyl)-2-(1-benzothiophen-3-yl)-9-phenylpurin-6-amine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-2-(1-benzothiophen-3-yl)-9-phenylpurin-6-amine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-2-(1-benzothiophen-3-yl)-9-phenylpurin-6-amine is c1ccc(-n2cnc3c(NCc4nc5ccccc5[nH]4)nc(-c4csc5ccccc45)nc32)cc1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-2-(1-benzothiophen-3-yl)-9-phenylpurin-6-amine?
The InChIKey is ZUDAHRVKOTULTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N7S/c1-2-8-17(9-3-1)34-16-29-24-26(28-14-23-30-20-11-5-6-12-21(20)31-23)32-25(33-27(24)34)19-15-35-22-13-7-4-10-18(19)22/h1-13,15-16H,14H2,(H,30,31)(H,28,32,33).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-2-(1-benzothiophen-3-yl)-9-phenylpurin-6-amine?
N-(1H-benzimidazol-2-ylmethyl)-2-(1-benzothiophen-3-yl)-9-phenylpurin-6-amine has a molecular weight of 473.57 g/mol, XLogP of 6.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-2-(1-benzothiophen-3-yl)-9-phenylpurin-6-amine is sourced from PubChem (CID 117082013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).