5-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,4-thiadiazol-2-amine

C8H6N6S — CID 135985614

IUPAC5-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(-c2c[nH]c3ncncc23)s1
InChIInChI=1S/C8H6N6S/c9-8-14-13-7(15-8)5-2-11-6-4(5)1-10-3-12-6/h1-3H,(H2,9,14)(H,10,11,12)
InChIKeyWYZNLBGRMBTICE-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.06
Rot. Bonds1

About 5-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,4-thiadiazol-2-amine

5-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,4-thiadiazol-2-amine (PubChem CID 135985614) has the molecular formula C8H6N6S and a molecular weight of 218.25 g/mol. Its IUPAC name is 5-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,4-thiadiazol-2-amine
PubChem CID135985614
Molecular FormulaC8H6N6S
Molecular Weight218.25 g/mol
Exact Mass218.04
IUPAC Name5-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(-c2c[nH]c3ncncc23)s1
InChIInChI=1S/C8H6N6S/c9-8-14-13-7(15-8)5-2-11-6-4(5)1-10-3-12-6/h1-3H,(H2,9,14)(H,10,11,12)
InChIKeyWYZNLBGRMBTICE-UHFFFAOYSA-N
XLogP1.06
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,4-thiadiazol-2-amine (CID 135985614) is 5-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,4-thiadiazol-2-amine is Nc1nnc(-c2c[nH]c3ncncc23)s1.
What is the InChIKey of 5-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,4-thiadiazol-2-amine?
The InChIKey is WYZNLBGRMBTICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N6S/c9-8-14-13-7(15-8)5-2-11-6-4(5)1-10-3-12-6/h1-3H,(H2,9,14)(H,10,11,12).
What are the key properties of 5-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,4-thiadiazol-2-amine?
5-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,4-thiadiazol-2-amine has a molecular weight of 218.25 g/mol, XLogP of 1.06, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 135985614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).