1-[4-(3H-benzimidazol-5-ylamino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine

C20H30N12 — CID 21103841

About 1-[4-(3H-benzimidazol-5-ylamino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine

1-[4-(3H-benzimidazol-5-ylamino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine (PubChem CID 21103841) has the molecular formula C20H30N12 and a molecular weight of 438.54 g/mol. Its IUPAC name is 1-[4-(3H-benzimidazol-5-ylamino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine.

Molecular Properties

• Compound Name: 1-[4-(3H-benzimidazol-5-ylamino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
• PubChem CID: 21103841
• Molecular Formula: C20H30N12
• Molecular Weight: 438.54 g/mol
• Exact Mass: 438.27
• IUPAC Name: 1-[4-(3H-benzimidazol-5-ylamino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
• SMILES: NC1CC(N)CN(c2nc(Nc3ccc4nc[nH]c4c3)nc(N3CC(N)CC(N)C3)n2)C1
• InChI: InChI=1S/C20H30N12/c21-11-3-12(22)7-31(6-11)19-28-18(27-15-1-2-16-17(5-15)26-10-25-16)29-20(30-19)32-8-13(23)4-14(24)9-32/h1-2,5,10-14H,3-4,6-9,21-24H2,(H,25,26)(H,27,28,29,30)
• InChIKey: LNCZZYFRPOROKD-UHFFFAOYSA-N
• XLogP: -0.78
• TPSA: 189.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	438.54
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3H-benzimidazol-5-ylamino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine?

The IUPAC name of 1-[4-(3H-benzimidazol-5-ylamino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine (CID 21103841) is 1-[4-(3H-benzimidazol-5-ylamino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine.

What is the SMILES notation for 1-[4-(3H-benzimidazol-5-ylamino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine?

The canonical SMILES for 1-[4-(3H-benzimidazol-5-ylamino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine is NC1CC(N)CN(c2nc(Nc3ccc4nc[nH]c4c3)nc(N3CC(N)CC(N)C3)n2)C1.

What is the InChIKey of 1-[4-(3H-benzimidazol-5-ylamino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine?

The InChIKey is LNCZZYFRPOROKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N12/c21-11-3-12(22)7-31(6-11)19-28-18(27-15-1-2-16-17(5-15)26-10-25-16)29-20(30-19)32-8-13(23)4-14(24)9-32/h1-2,5,10-14H,3-4,6-9,21-24H2,(H,25,26)(H,27,28,29,30).

What are the key properties of 1-[4-(3H-benzimidazol-5-ylamino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine?

1-[4-(3H-benzimidazol-5-ylamino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine has a molecular weight of 438.54 g/mol, XLogP of -0.78, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3H-benzimidazol-5-ylamino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine is sourced from PubChem (CID 21103841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).