6-[5-[4-amino-6-(2-piperazin-1-ylethylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine

C19H30N12 — CID 54561983

About 6-[5-[4-amino-6-(2-piperazin-1-ylethylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine

6-[5-[4-amino-6-(2-piperazin-1-ylethylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine (PubChem CID 54561983) has the molecular formula C19H30N12 and a molecular weight of 426.53 g/mol. Its IUPAC name is 6-[5-[4-amino-6-(2-piperazin-1-ylethylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 6-[5-[4-amino-6-(2-piperazin-1-ylethylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine
• PubChem CID: 54561983
• Molecular Formula: C19H30N12
• Molecular Weight: 426.53 g/mol
• Exact Mass: 426.27
• IUPAC Name: 6-[5-[4-amino-6-(2-piperazin-1-ylethylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine
• SMILES: Nc1nc(N)nc(C2CC3CC2CC3c2nc(N)nc(NCCN3CCNCC3)n2)n1
• InChI: InChI=1S/C19H30N12/c20-16-25-14(26-17(21)29-16)12-8-11-7-10(12)9-13(11)15-27-18(22)30-19(28-15)24-3-6-31-4-1-23-2-5-31/h10-13,23H,1-9H2,(H4,20,21,25,26,29)(H3,22,24,27,28,30)
• InChIKey: ZREVSIVZLVDBDI-UHFFFAOYSA-N
• XLogP: -0.58
• TPSA: 182.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.53
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-[5-[4-amino-6-(2-piperazin-1-ylethylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine?

The IUPAC name of 6-[5-[4-amino-6-(2-piperazin-1-ylethylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine (CID 54561983) is 6-[5-[4-amino-6-(2-piperazin-1-ylethylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 6-[5-[4-amino-6-(2-piperazin-1-ylethylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 6-[5-[4-amino-6-(2-piperazin-1-ylethylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine is Nc1nc(N)nc(C2CC3CC2CC3c2nc(N)nc(NCCN3CCNCC3)n2)n1.

What is the InChIKey of 6-[5-[4-amino-6-(2-piperazin-1-ylethylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine?

The InChIKey is ZREVSIVZLVDBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N12/c20-16-25-14(26-17(21)29-16)12-8-11-7-10(12)9-13(11)15-27-18(22)30-19(28-15)24-3-6-31-4-1-23-2-5-31/h10-13,23H,1-9H2,(H4,20,21,25,26,29)(H3,22,24,27,28,30).

What are the key properties of 6-[5-[4-amino-6-(2-piperazin-1-ylethylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine?

6-[5-[4-amino-6-(2-piperazin-1-ylethylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 426.53 g/mol, XLogP of -0.58, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[4-amino-6-(2-piperazin-1-ylethylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 54561983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).