3-[amino(thieno[3,2-c]pyridin-2-ylmethyl)amino]-5-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazin-2-amine

C18H20N8OS — CID 155150024

IUPAC3-[amino(thieno[3,2-c]pyridin-2-ylmethyl)amino]-5-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazin-2-amine
SMILESCOCCn1cc(-c2cnc(N)c(N(N)Cc3cc4cnccc4s3)n2)cn1
InChIInChI=1S/C18H20N8OS/c1-27-5-4-25-10-13(8-23-25)15-9-22-17(19)18(24-15)26(20)11-14-6-12-7-21-3-2-16(12)28-14/h2-3,6-10H,4-5,11,20H2,1H3,(H2,19,22)
InChIKeyVBEXCQLBCMGSDB-UHFFFAOYSA-N
MW396.48 g/mol
LogP2.06
Rot. Bonds7

About 3-[amino(thieno[3,2-c]pyridin-2-ylmethyl)amino]-5-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazin-2-amine

3-[amino(thieno[3,2-c]pyridin-2-ylmethyl)amino]-5-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazin-2-amine (PubChem CID 155150024) has the molecular formula C18H20N8OS and a molecular weight of 396.48 g/mol. Its IUPAC name is 3-[amino(thieno[3,2-c]pyridin-2-ylmethyl)amino]-5-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazin-2-amine.

Molecular Properties

Compound Name3-[amino(thieno[3,2-c]pyridin-2-ylmethyl)amino]-5-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazin-2-amine
PubChem CID155150024
Molecular FormulaC18H20N8OS
Molecular Weight396.48 g/mol
Exact Mass396.15
IUPAC Name3-[amino(thieno[3,2-c]pyridin-2-ylmethyl)amino]-5-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazin-2-amine
SMILESCOCCn1cc(-c2cnc(N)c(N(N)Cc3cc4cnccc4s3)n2)cn1
InChIInChI=1S/C18H20N8OS/c1-27-5-4-25-10-13(8-23-25)15-9-22-17(19)18(24-15)26(20)11-14-6-12-7-21-3-2-16(12)28-14/h2-3,6-10H,4-5,11,20H2,1H3,(H2,19,22)
InChIKeyVBEXCQLBCMGSDB-UHFFFAOYSA-N
XLogP2.06
TPSA121.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[amino(thieno[3,2-c]pyridin-2-ylmethyl)amino]-5-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazin-2-amine?
The IUPAC name of 3-[amino(thieno[3,2-c]pyridin-2-ylmethyl)amino]-5-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazin-2-amine (CID 155150024) is 3-[amino(thieno[3,2-c]pyridin-2-ylmethyl)amino]-5-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazin-2-amine.
What is the SMILES notation for 3-[amino(thieno[3,2-c]pyridin-2-ylmethyl)amino]-5-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazin-2-amine?
The canonical SMILES for 3-[amino(thieno[3,2-c]pyridin-2-ylmethyl)amino]-5-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazin-2-amine is COCCn1cc(-c2cnc(N)c(N(N)Cc3cc4cnccc4s3)n2)cn1.
What is the InChIKey of 3-[amino(thieno[3,2-c]pyridin-2-ylmethyl)amino]-5-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazin-2-amine?
The InChIKey is VBEXCQLBCMGSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8OS/c1-27-5-4-25-10-13(8-23-25)15-9-22-17(19)18(24-15)26(20)11-14-6-12-7-21-3-2-16(12)28-14/h2-3,6-10H,4-5,11,20H2,1H3,(H2,19,22).
What are the key properties of 3-[amino(thieno[3,2-c]pyridin-2-ylmethyl)amino]-5-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazin-2-amine?
3-[amino(thieno[3,2-c]pyridin-2-ylmethyl)amino]-5-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazin-2-amine has a molecular weight of 396.48 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino(thieno[3,2-c]pyridin-2-ylmethyl)amino]-5-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazin-2-amine is sourced from PubChem (CID 155150024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).