N-[(5-bromothiophen-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine

C18H17BrN6OS2 — CID 53245507

IUPACN-[(5-bromothiophen-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine
SMILESBrc1ccc(CNc2nc(N3CCOCC3)nc3c2ncn3-c2ccsc2)s1
InChIInChI=1S/C18H17BrN6OS2/c19-14-2-1-13(28-14)9-20-16-15-17(25(11-21-15)12-3-8-27-10-12)23-18(22-16)24-4-6-26-7-5-24/h1-3,8,10-11H,4-7,9H2,(H,20,22,23)
InChIKeyNACIUPNQGNQIPO-UHFFFAOYSA-N
MW477.41 g/mol
LogP4.15
Rot. Bonds5

About N-[(5-bromothiophen-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine

N-[(5-bromothiophen-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine (PubChem CID 53245507) has the molecular formula C18H17BrN6OS2 and a molecular weight of 477.41 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine
PubChem CID53245507
Molecular FormulaC18H17BrN6OS2
Molecular Weight477.41 g/mol
Exact Mass476.01
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine
SMILESBrc1ccc(CNc2nc(N3CCOCC3)nc3c2ncn3-c2ccsc2)s1
InChIInChI=1S/C18H17BrN6OS2/c19-14-2-1-13(28-14)9-20-16-15-17(25(11-21-15)12-3-8-27-10-12)23-18(22-16)24-4-6-26-7-5-24/h1-3,8,10-11H,4-7,9H2,(H,20,22,23)
InChIKeyNACIUPNQGNQIPO-UHFFFAOYSA-N
XLogP4.15
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine
CID 45100444
2-(4-morpholin-4-ylpiperidin-1-yl)-9-thiophen-3-yl-N-(3,4,5-trimethoxyphenyl)purin-6-amine
CID 117084059
N-(pyridin-3-ylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-thiophen-3-ylpurin-6-amine
CID 117083214
N-(2-morpholin-4-ylethyl)-2-phenyl-9-thiophen-3-ylpurin-6-amine
CID 117089203
9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine
CID 118410510
6-N-[2-(4-methoxyphenyl)ethyl]-2-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine
CID 117087145
9-(4-aminophenyl)-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-ylpurin-6-amine
CID 78333447
2-(2-methylmorpholin-4-yl)-9-thiophen-3-ylpurin-6-amine
CID 141107975
N-benzyl-2-phenyl-9-thiophen-3-ylpurin-6-amine
CID 117081803
6-N-(2-morpholin-4-ylethyl)-9-thiophen-3-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
CID 117080037
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-[2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 117085150

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine (CID 53245507) is N-[(5-bromothiophen-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine is Brc1ccc(CNc2nc(N3CCOCC3)nc3c2ncn3-c2ccsc2)s1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine?
The InChIKey is NACIUPNQGNQIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN6OS2/c19-14-2-1-13(28-14)9-20-16-15-17(25(11-21-15)12-3-8-27-10-12)23-18(22-16)24-4-6-26-7-5-24/h1-3,8,10-11H,4-7,9H2,(H,20,22,23).
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine?
N-[(5-bromothiophen-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine has a molecular weight of 477.41 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine is sourced from PubChem (CID 53245507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).