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

C25H22N8OS — CID 45100444

IUPACN-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine
SMILESc1ccc2cc3[nH]c(CNc4nc(N5CCOCC5)nc5c4ncn5-c4ccsc4)nc3cc2c1
InChIInChI=1S/C25H22N8OS/c1-2-4-17-12-20-19(11-16(17)3-1)28-21(29-20)13-26-23-22-24(33(15-27-22)18-5-10-35-14-18)31-25(30-23)32-6-8-34-9-7-32/h1-5,10-12,14-15H,6-9,13H2,(H,28,29)(H,26,30,31)
InChIKeyYKFITDVTDUOHEH-UHFFFAOYSA-N
MW482.57 g/mol
LogP4.36
Rot. Bonds5

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

N-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine (PubChem CID 45100444) has the molecular formula C25H22N8OS and a molecular weight of 482.57 g/mol. Its IUPAC name is N-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine.

Molecular Properties

Compound NameN-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine
PubChem CID45100444
Molecular FormulaC25H22N8OS
Molecular Weight482.57 g/mol
Exact Mass482.16
IUPAC NameN-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine
SMILESc1ccc2cc3[nH]c(CNc4nc(N5CCOCC5)nc5c4ncn5-c4ccsc4)nc3cc2c1
InChIInChI=1S/C25H22N8OS/c1-2-4-17-12-20-19(11-16(17)3-1)28-21(29-20)13-26-23-22-24(33(15-27-22)18-5-10-35-14-18)31-25(30-23)32-6-8-34-9-7-32/h1-5,10-12,14-15H,6-9,13H2,(H,28,29)(H,26,30,31)
InChIKeyYKFITDVTDUOHEH-UHFFFAOYSA-N
XLogP4.36
TPSA96.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-7H-purin-6-amine;N-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;N-[(4-bromo-6-methyl-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-thiophen-3-ylpurin-6-amine
CID 160694297
N-[(5-bromothiophen-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine
CID 53245507
N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-(2-morpholin-4-ylethyl)purin-6-amine
CID 50930759
N-(1H-benzimidazol-2-ylmethyl)-9-cyclopentyl-2-morpholin-4-ylpurin-6-amine
CID 50930765
N-(2-morpholin-4-ylethyl)-2-phenyl-9-thiophen-3-ylpurin-6-amine
CID 117089203
9-(4-aminophenyl)-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-ylpurin-6-amine
CID 78333447
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)-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine;N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)purin-6-amine;N-(1H-benzimidazol-2-ylmethyl)-2-(3-methylpiperazin-1-yl)-9-thiophen-3-ylpurin-6-amine;9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-ylpurin-6-amine
CID 158915751
benzyl N-[11-[[6-chloro-2-[[[9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazol-5-yl]amino]undecyl]carbamate
CID 175442305
4-[6-(1H-benzimidazol-2-ylmethylamino)-9-thiophen-3-ylpurin-2-yl]-N-cyclopropylbenzamide
CID 45115625
9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine
CID 118410510
6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurine-2,6-diamine
CID 117089901

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine?
The IUPAC name of N-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine (CID 45100444) is N-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine.
What is the SMILES notation for N-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine?
The canonical SMILES for N-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine is c1ccc2cc3[nH]c(CNc4nc(N5CCOCC5)nc5c4ncn5-c4ccsc4)nc3cc2c1.
What is the InChIKey of N-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine?
The InChIKey is YKFITDVTDUOHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N8OS/c1-2-4-17-12-20-19(11-16(17)3-1)28-21(29-20)13-26-23-22-24(33(15-27-22)18-5-10-35-14-18)31-25(30-23)32-6-8-34-9-7-32/h1-5,10-12,14-15H,6-9,13H2,(H,28,29)(H,26,30,31).
What are the key properties of N-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine?
N-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine has a molecular weight of 482.57 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine is sourced from PubChem (CID 45100444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).