3-(4-ethoxyphenyl)-N-[2-(2H-pyrrol-4-yl)ethyl]triazolo[4,5-d]pyrimidin-5-amine

C18H19N7O — CID 159487678

IUPAC3-(4-ethoxyphenyl)-N-[2-(2H-pyrrol-4-yl)ethyl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCCOc1ccc(-n2nnc3cnc(NCCC4=CCN=C4)nc32)cc1
InChIInChI=1S/C18H19N7O/c1-2-26-15-5-3-14(4-6-15)25-17-16(23-24-25)12-21-18(22-17)20-10-8-13-7-9-19-11-13/h3-7,11-12H,2,8-10H2,1H3,(H,20,21,22)
InChIKeyLXUBJYRGLWRDQQ-UHFFFAOYSA-N
MW349.40 g/mol
LogP2.42
Rot. Bonds7

About 3-(4-ethoxyphenyl)-N-[2-(2H-pyrrol-4-yl)ethyl]triazolo[4,5-d]pyrimidin-5-amine

3-(4-ethoxyphenyl)-N-[2-(2H-pyrrol-4-yl)ethyl]triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 159487678) has the molecular formula C18H19N7O and a molecular weight of 349.40 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-N-[2-(2H-pyrrol-4-yl)ethyl]triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-N-[2-(2H-pyrrol-4-yl)ethyl]triazolo[4,5-d]pyrimidin-5-amine
PubChem CID159487678
Molecular FormulaC18H19N7O
Molecular Weight349.40 g/mol
Exact Mass349.17
IUPAC Name3-(4-ethoxyphenyl)-N-[2-(2H-pyrrol-4-yl)ethyl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCCOc1ccc(-n2nnc3cnc(NCCC4=CCN=C4)nc32)cc1
InChIInChI=1S/C18H19N7O/c1-2-26-15-5-3-14(4-6-15)25-17-16(23-24-25)12-21-18(22-17)20-10-8-13-7-9-19-11-13/h3-7,11-12H,2,8-10H2,1H3,(H,20,21,22)
InChIKeyLXUBJYRGLWRDQQ-UHFFFAOYSA-N
XLogP2.42
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

trans-(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
CID 90389604
1-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]pent-4-ene-1,4-diamine
CID 144695340
trans-(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 90389644
5-[(1R,3R)-3-[[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentyl]-1,3,4-oxadiazol-2-amine
CID 90398034
3-(4-ethoxyphenyl)-N-(1-piperidin-4-ylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 71667042
N-cyclopentyl-3-[4-(2-ethoxyethoxy)phenyl]triazolo[4,5-d]pyrimidin-5-amine
CID 129094398
3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-(2-hydroxyethyl)cyclopentane-1-carboxamide
CID 123399408
3-[4-(2-methoxyethoxy)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]triazolo[4,5-d]pyrimidin-5-amine
CID 90390367
[(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl]-(2-methoxyethylamino)methanol
CID 129108990
N-cyclopropyl-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-amine
CID 86279715
3-(4-ethoxyphenyl)-N-[1-(3-methoxypropyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine
CID 71668072
5-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]pentan-1-ol
CID 123417343

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-N-[2-(2H-pyrrol-4-yl)ethyl]triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of 3-(4-ethoxyphenyl)-N-[2-(2H-pyrrol-4-yl)ethyl]triazolo[4,5-d]pyrimidin-5-amine (CID 159487678) is 3-(4-ethoxyphenyl)-N-[2-(2H-pyrrol-4-yl)ethyl]triazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for 3-(4-ethoxyphenyl)-N-[2-(2H-pyrrol-4-yl)ethyl]triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for 3-(4-ethoxyphenyl)-N-[2-(2H-pyrrol-4-yl)ethyl]triazolo[4,5-d]pyrimidin-5-amine is CCOc1ccc(-n2nnc3cnc(NCCC4=CCN=C4)nc32)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-N-[2-(2H-pyrrol-4-yl)ethyl]triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is LXUBJYRGLWRDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O/c1-2-26-15-5-3-14(4-6-15)25-17-16(23-24-25)12-21-18(22-17)20-10-8-13-7-9-19-11-13/h3-7,11-12H,2,8-10H2,1H3,(H,20,21,22).
What are the key properties of 3-(4-ethoxyphenyl)-N-[2-(2H-pyrrol-4-yl)ethyl]triazolo[4,5-d]pyrimidin-5-amine?
3-(4-ethoxyphenyl)-N-[2-(2H-pyrrol-4-yl)ethyl]triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 349.40 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-N-[2-(2H-pyrrol-4-yl)ethyl]triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 159487678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).