N-[2-(1H-indol-3-yl)ethyl]-8,8-dimethyl-2-thiophen-2-yl-7H-purino[8,9-b][1,3]oxazol-4-amine

C23H22N6OS — CID 162474529

IUPACN-[2-(1H-indol-3-yl)ethyl]-8,8-dimethyl-2-thiophen-2-yl-7H-purino[8,9-b][1,3]oxazol-4-amine
SMILESCC1(C)COc2nc3c(NCCc4c[nH]c5ccccc45)nc(-c4cccs4)nc3n21
InChIInChI=1S/C23H22N6OS/c1-23(2)13-30-22-26-18-20(24-10-9-14-12-25-16-7-4-3-6-15(14)16)27-19(17-8-5-11-31-17)28-21(18)29(22)23/h3-8,11-12,25H,9-10,13H2,1-2H3,(H,24,27,28)
InChIKeyZJJOJLUNWBJSDM-UHFFFAOYSA-N
MW430.54 g/mol
LogP4.82
Rot. Bonds5

About N-[2-(1H-indol-3-yl)ethyl]-8,8-dimethyl-2-thiophen-2-yl-7H-purino[8,9-b][1,3]oxazol-4-amine

N-[2-(1H-indol-3-yl)ethyl]-8,8-dimethyl-2-thiophen-2-yl-7H-purino[8,9-b][1,3]oxazol-4-amine (PubChem CID 162474529) has the molecular formula C23H22N6OS and a molecular weight of 430.54 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-8,8-dimethyl-2-thiophen-2-yl-7H-purino[8,9-b][1,3]oxazol-4-amine.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-8,8-dimethyl-2-thiophen-2-yl-7H-purino[8,9-b][1,3]oxazol-4-amine
PubChem CID162474529
Molecular FormulaC23H22N6OS
Molecular Weight430.54 g/mol
Exact Mass430.16
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-8,8-dimethyl-2-thiophen-2-yl-7H-purino[8,9-b][1,3]oxazol-4-amine
SMILESCC1(C)COc2nc3c(NCCc4c[nH]c5ccccc45)nc(-c4cccs4)nc3n21
InChIInChI=1S/C23H22N6OS/c1-23(2)13-30-22-26-18-20(24-10-9-14-12-25-16-7-4-3-6-15(14)16)27-19(17-8-5-11-31-17)28-21(18)29(22)23/h3-8,11-12,25H,9-10,13H2,1-2H3,(H,24,27,28)
InChIKeyZJJOJLUNWBJSDM-UHFFFAOYSA-N
XLogP4.82
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-(1H-indol-3-yl)ethyl]-8,8-dimethyl-2-thiophen-2-yl-7H-purino[8,9-b][1,3]oxazol-4-amine with MolForge

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Related Compounds

N-[2-(1H-indol-3-yl)ethyl]-2-(5-isocyano-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine
CID 162474502
2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-8,8-dimethyl-7H-purino[8,9-b][1,3]thiazol-4-amine
CID 162474601
N-[2-(4-fluorophenyl)ethyl]-2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine
CID 162474670
2-(2,3-difluorophenyl)-4-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenol
CID 166825780
2-chloro-N-[2-(1H-indol-3-yl)ethyl]-5,6-dimethylpyrimidin-4-amine
CID 82460644
2-(3-fluorophenyl)-4-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol
CID 162474531
2-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)ethanamine
CID 4719995
N-[2-(1H-indol-3-yl)ethyl]-1H-indol-3-amine
CID 91539379
N-[2-(1H-indol-3-yl)ethyl]-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)cyclopropane-1-carboxamide
CID 90502561
N-[2-(2-methoxyphenyl)ethyl]-2-thiophen-2-ylquinazolin-4-amine
CID 91964419
3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylquinazolin-4-yl)amino]propanoic acid
CID 91964446
2-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)ethanamine;hydrochloride
CID 6473561

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-8,8-dimethyl-2-thiophen-2-yl-7H-purino[8,9-b][1,3]oxazol-4-amine?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-8,8-dimethyl-2-thiophen-2-yl-7H-purino[8,9-b][1,3]oxazol-4-amine (CID 162474529) is N-[2-(1H-indol-3-yl)ethyl]-8,8-dimethyl-2-thiophen-2-yl-7H-purino[8,9-b][1,3]oxazol-4-amine.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-8,8-dimethyl-2-thiophen-2-yl-7H-purino[8,9-b][1,3]oxazol-4-amine?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-8,8-dimethyl-2-thiophen-2-yl-7H-purino[8,9-b][1,3]oxazol-4-amine is CC1(C)COc2nc3c(NCCc4c[nH]c5ccccc45)nc(-c4cccs4)nc3n21.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-8,8-dimethyl-2-thiophen-2-yl-7H-purino[8,9-b][1,3]oxazol-4-amine?
The InChIKey is ZJJOJLUNWBJSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6OS/c1-23(2)13-30-22-26-18-20(24-10-9-14-12-25-16-7-4-3-6-15(14)16)27-19(17-8-5-11-31-17)28-21(18)29(22)23/h3-8,11-12,25H,9-10,13H2,1-2H3,(H,24,27,28).
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-8,8-dimethyl-2-thiophen-2-yl-7H-purino[8,9-b][1,3]oxazol-4-amine?
N-[2-(1H-indol-3-yl)ethyl]-8,8-dimethyl-2-thiophen-2-yl-7H-purino[8,9-b][1,3]oxazol-4-amine has a molecular weight of 430.54 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-8,8-dimethyl-2-thiophen-2-yl-7H-purino[8,9-b][1,3]oxazol-4-amine is sourced from PubChem (CID 162474529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).