cis-(1S,3R)-3-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentan-1-amine

C12H16N6 — CID 137108888

IUPACcis-(1S,3R)-3-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentan-1-amine
SMILES[H]/N=C(\[C@@H]1CC[C@H](N)C1)n1/c(=N/[H])cnc2[nH]ccc21
InChIInChI=1S/C12H16N6/c13-8-2-1-7(5-8)11(15)18-9-3-4-16-12(9)17-6-10(18)14/h3-4,6-8,14-16H,1-2,5,13H2/b14-10+,15-11+/t7-,8+/m1/s1
InChIKeyUAAXCEYOCYDNHW-XCGGLCRRSA-N
MW244.30 g/mol
LogP0.80
Rot. Bonds1

About cis-(1S,3R)-3-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentan-1-amine

cis-(1S,3R)-3-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentan-1-amine (PubChem CID 137108888) has the molecular formula C12H16N6 and a molecular weight of 244.30 g/mol. Its IUPAC name is cis-(1S,3R)-3-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentan-1-amine.

Molecular Properties

Compound Namecis-(1S,3R)-3-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentan-1-amine
PubChem CID137108888
Molecular FormulaC12H16N6
Molecular Weight244.30 g/mol
Exact Mass244.14
IUPAC Namecis-(1S,3R)-3-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentan-1-amine
SMILES[H]/N=C(\[C@@H]1CC[C@H](N)C1)n1/c(=N/[H])cnc2[nH]ccc21
InChIInChI=1S/C12H16N6/c13-8-2-1-7(5-8)11(15)18-9-3-4-16-12(9)17-6-10(18)14/h3-4,6-8,14-16H,1-2,5,13H2/b14-10+,15-11+/t7-,8+/m1/s1
InChIKeyUAAXCEYOCYDNHW-XCGGLCRRSA-N
XLogP0.80
TPSA107.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentan-1-amine?
The IUPAC name of cis-(1S,3R)-3-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentan-1-amine (CID 137108888) is cis-(1S,3R)-3-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentan-1-amine.
What is the SMILES notation for cis-(1S,3R)-3-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentan-1-amine?
The canonical SMILES for cis-(1S,3R)-3-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentan-1-amine is [H]/N=C(\[C@@H]1CC[C@H](N)C1)n1/c(=N/[H])cnc2[nH]ccc21.
What is the InChIKey of cis-(1S,3R)-3-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentan-1-amine?
The InChIKey is UAAXCEYOCYDNHW-XCGGLCRRSA-N. The full InChI is InChI=1S/C12H16N6/c13-8-2-1-7(5-8)11(15)18-9-3-4-16-12(9)17-6-10(18)14/h3-4,6-8,14-16H,1-2,5,13H2/b14-10+,15-11+/t7-,8+/m1/s1.
What are the key properties of cis-(1S,3R)-3-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentan-1-amine?
cis-(1S,3R)-3-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentan-1-amine has a molecular weight of 244.30 g/mol, XLogP of 0.80, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentan-1-amine is sourced from PubChem (CID 137108888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).