3-[(4-hydrazinylthieno[2,3-d]pyrimidin-2-yl)methyl-(2-methoxyethyl)amino]propanenitrile

C13H18N6OS — CID 63285734

IUPAC3-[(4-hydrazinylthieno[2,3-d]pyrimidin-2-yl)methyl-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)Cc1nc(NN)c2ccsc2n1
InChIInChI=1S/C13H18N6OS/c1-20-7-6-19(5-2-4-14)9-11-16-12(18-15)10-3-8-21-13(10)17-11/h3,8H,2,5-7,9,15H2,1H3,(H,16,17,18)
InChIKeyWSQOQOVQXHWOFK-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.34
Rot. Bonds8

About 3-[(4-hydrazinylthieno[2,3-d]pyrimidin-2-yl)methyl-(2-methoxyethyl)amino]propanenitrile

3-[(4-hydrazinylthieno[2,3-d]pyrimidin-2-yl)methyl-(2-methoxyethyl)amino]propanenitrile (PubChem CID 63285734) has the molecular formula C13H18N6OS and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-[(4-hydrazinylthieno[2,3-d]pyrimidin-2-yl)methyl-(2-methoxyethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(4-hydrazinylthieno[2,3-d]pyrimidin-2-yl)methyl-(2-methoxyethyl)amino]propanenitrile
PubChem CID63285734
Molecular FormulaC13H18N6OS
Molecular Weight306.39 g/mol
Exact Mass306.13
IUPAC Name3-[(4-hydrazinylthieno[2,3-d]pyrimidin-2-yl)methyl-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)Cc1nc(NN)c2ccsc2n1
InChIInChI=1S/C13H18N6OS/c1-20-7-6-19(5-2-4-14)9-11-16-12(18-15)10-3-8-21-13(10)17-11/h3,8H,2,5-7,9,15H2,1H3,(H,16,17,18)
InChIKeyWSQOQOVQXHWOFK-UHFFFAOYSA-N
XLogP1.34
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydrazinylthieno[2,3-d]pyrimidin-2-yl)methyl-(2-methoxyethyl)amino]propanenitrile?
The IUPAC name of 3-[(4-hydrazinylthieno[2,3-d]pyrimidin-2-yl)methyl-(2-methoxyethyl)amino]propanenitrile (CID 63285734) is 3-[(4-hydrazinylthieno[2,3-d]pyrimidin-2-yl)methyl-(2-methoxyethyl)amino]propanenitrile.
What is the SMILES notation for 3-[(4-hydrazinylthieno[2,3-d]pyrimidin-2-yl)methyl-(2-methoxyethyl)amino]propanenitrile?
The canonical SMILES for 3-[(4-hydrazinylthieno[2,3-d]pyrimidin-2-yl)methyl-(2-methoxyethyl)amino]propanenitrile is COCCN(CCC#N)Cc1nc(NN)c2ccsc2n1.
What is the InChIKey of 3-[(4-hydrazinylthieno[2,3-d]pyrimidin-2-yl)methyl-(2-methoxyethyl)amino]propanenitrile?
The InChIKey is WSQOQOVQXHWOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6OS/c1-20-7-6-19(5-2-4-14)9-11-16-12(18-15)10-3-8-21-13(10)17-11/h3,8H,2,5-7,9,15H2,1H3,(H,16,17,18).
What are the key properties of 3-[(4-hydrazinylthieno[2,3-d]pyrimidin-2-yl)methyl-(2-methoxyethyl)amino]propanenitrile?
3-[(4-hydrazinylthieno[2,3-d]pyrimidin-2-yl)methyl-(2-methoxyethyl)amino]propanenitrile has a molecular weight of 306.39 g/mol, XLogP of 1.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydrazinylthieno[2,3-d]pyrimidin-2-yl)methyl-(2-methoxyethyl)amino]propanenitrile is sourced from PubChem (CID 63285734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).