4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-6-(pyrazin-2-ylamino)pyridine-3-carboxamide

C23H27N7O2 — CID 77274405

IUPAC4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-6-(pyrazin-2-ylamino)pyridine-3-carboxamide
SMILESN#CCCOC12CC3CC(C1)C(Nc1cc(Nc4cnccn4)ncc1C(N)=O)C(C3)C2
InChIInChI=1S/C23H27N7O2/c24-2-1-5-32-23-9-14-6-15(10-23)21(16(7-14)11-23)29-18-8-19(28-12-17(18)22(25)31)30-20-13-26-3-4-27-20/h3-4,8,12-16,21H,1,5-7,9-11H2,(H2,25,31)(H2,27,28,29,30)
InChIKeyLIANZSWWEMVLLK-UHFFFAOYSA-N
MW433.52 g/mol
LogP3.00
Rot. Bonds8

About 4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-6-(pyrazin-2-ylamino)pyridine-3-carboxamide

4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-6-(pyrazin-2-ylamino)pyridine-3-carboxamide (PubChem CID 77274405) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-6-(pyrazin-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-6-(pyrazin-2-ylamino)pyridine-3-carboxamide
PubChem CID77274405
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC Name4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-6-(pyrazin-2-ylamino)pyridine-3-carboxamide
SMILESN#CCCOC12CC3CC(C1)C(Nc1cc(Nc4cnccn4)ncc1C(N)=O)C(C3)C2
InChIInChI=1S/C23H27N7O2/c24-2-1-5-32-23-9-14-6-15(10-23)21(16(7-14)11-23)29-18-8-19(28-12-17(18)22(25)31)30-20-13-26-3-4-27-20/h3-4,8,12-16,21H,1,5-7,9-11H2,(H2,25,31)(H2,27,28,29,30)
InChIKeyLIANZSWWEMVLLK-UHFFFAOYSA-N
XLogP3.00
TPSA138.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-6-(pyrazin-2-ylamino)pyridine-3-carboxamide?
The IUPAC name of 4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-6-(pyrazin-2-ylamino)pyridine-3-carboxamide (CID 77274405) is 4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-6-(pyrazin-2-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for 4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-6-(pyrazin-2-ylamino)pyridine-3-carboxamide?
The canonical SMILES for 4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-6-(pyrazin-2-ylamino)pyridine-3-carboxamide is N#CCCOC12CC3CC(C1)C(Nc1cc(Nc4cnccn4)ncc1C(N)=O)C(C3)C2.
What is the InChIKey of 4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-6-(pyrazin-2-ylamino)pyridine-3-carboxamide?
The InChIKey is LIANZSWWEMVLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2/c24-2-1-5-32-23-9-14-6-15(10-23)21(16(7-14)11-23)29-18-8-19(28-12-17(18)22(25)31)30-20-13-26-3-4-27-20/h3-4,8,12-16,21H,1,5-7,9-11H2,(H2,25,31)(H2,27,28,29,30).
What are the key properties of 4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-6-(pyrazin-2-ylamino)pyridine-3-carboxamide?
4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-6-(pyrazin-2-ylamino)pyridine-3-carboxamide has a molecular weight of 433.52 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-6-(pyrazin-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 77274405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).