N-(3H-imidazo[4,5-f]quinolin-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine

C24H21N9OS — CID 45100426

IUPACN-(3H-imidazo[4,5-f]quinolin-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine
SMILESc1cnc2ccc3[nH]c(CNc4nc(N5CCOCC5)nc5c4ncn5-c4ccsc4)nc3c2c1
InChIInChI=1S/C24H21N9OS/c1-2-16-17(25-6-1)3-4-18-20(16)29-19(28-18)12-26-22-21-23(33(14-27-21)15-5-11-35-13-15)31-24(30-22)32-7-9-34-10-8-32/h1-6,11,13-14H,7-10,12H2,(H,28,29)(H,26,30,31)
InChIKeyIQGKHWUDKUEWNN-UHFFFAOYSA-N
MW483.56 g/mol
LogP3.75
Rot. Bonds5

About N-(3H-imidazo[4,5-f]quinolin-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine

N-(3H-imidazo[4,5-f]quinolin-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine (PubChem CID 45100426) has the molecular formula C24H21N9OS and a molecular weight of 483.56 g/mol. Its IUPAC name is N-(3H-imidazo[4,5-f]quinolin-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine.

Molecular Properties

Compound NameN-(3H-imidazo[4,5-f]quinolin-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine
PubChem CID45100426
Molecular FormulaC24H21N9OS
Molecular Weight483.56 g/mol
Exact Mass483.16
IUPAC NameN-(3H-imidazo[4,5-f]quinolin-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine
SMILESc1cnc2ccc3[nH]c(CNc4nc(N5CCOCC5)nc5c4ncn5-c4ccsc4)nc3c2c1
InChIInChI=1S/C24H21N9OS/c1-2-16-17(25-6-1)3-4-18-20(16)29-19(28-18)12-26-22-21-23(33(14-27-21)15-5-11-35-13-15)31-24(30-22)32-7-9-34-10-8-32/h1-6,11,13-14H,7-10,12H2,(H,28,29)(H,26,30,31)
InChIKeyIQGKHWUDKUEWNN-UHFFFAOYSA-N
XLogP3.75
TPSA109.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(3H-imidazo[4,5-f]quinolin-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine?
The IUPAC name of N-(3H-imidazo[4,5-f]quinolin-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine (CID 45100426) is N-(3H-imidazo[4,5-f]quinolin-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine.
What is the SMILES notation for N-(3H-imidazo[4,5-f]quinolin-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine?
The canonical SMILES for N-(3H-imidazo[4,5-f]quinolin-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine is c1cnc2ccc3[nH]c(CNc4nc(N5CCOCC5)nc5c4ncn5-c4ccsc4)nc3c2c1.
What is the InChIKey of N-(3H-imidazo[4,5-f]quinolin-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine?
The InChIKey is IQGKHWUDKUEWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N9OS/c1-2-16-17(25-6-1)3-4-18-20(16)29-19(28-18)12-26-22-21-23(33(14-27-21)15-5-11-35-13-15)31-24(30-22)32-7-9-34-10-8-32/h1-6,11,13-14H,7-10,12H2,(H,28,29)(H,26,30,31).
What are the key properties of N-(3H-imidazo[4,5-f]quinolin-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine?
N-(3H-imidazo[4,5-f]quinolin-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine has a molecular weight of 483.56 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3H-imidazo[4,5-f]quinolin-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine is sourced from PubChem (CID 45100426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).