JAK

C₁₄H₁₇N₅ — CID 57339437

About JAK

JAK (PubChem CID 57339437) has the molecular formula C₁₄H₁₇N₅ and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-methyl-3-piperidin-4-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.

Molecular Properties

• Compound Name: JAK
• PubChem CID: 57339437
• Molecular Formula: C₁₄H₁₇N₅
• Molecular Weight: 255.32 g/mol
• Exact Mass: 255.15
• IUPAC Name: 4-methyl-3-piperidin-4-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
• SMILES: Cc1nc2cnc3[nH]ccc3c2n1C1CCNCC1
• InChI: InChI=1S/C14H17N5/c1-9-18-12-8-17-14-11(4-7-16-14)13(12)19(9)10-2-5-15-6-3-10/h4,7-8,10,15H,2-3,5-6H2,1H3,(H,16,17)
• InChIKey: XTQACRIFOIASKV-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 58.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	255.32
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of JAK?

The IUPAC name of JAK (CID 57339437) is 4-methyl-3-piperidin-4-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.

What is the SMILES notation for JAK?

The canonical SMILES for JAK is Cc1nc2cnc3[nH]ccc3c2n1C1CCNCC1.

What is the InChIKey of JAK?

The InChIKey is XTQACRIFOIASKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5/c1-9-18-12-8-17-14-11(4-7-16-14)13(12)19(9)10-2-5-15-6-3-10/h4,7-8,10,15H,2-3,5-6H2,1H3,(H,16,17).

What are the key properties of JAK?

JAK has a molecular weight of 255.32 g/mol, XLogP of 2.15, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for JAK is sourced from PubChem (CID 57339437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 57339437 — identifiers, structure, computed properties (public domain)

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