4-N-[2-[5-[[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]methyl]furan-2-yl]ethyl]-2-N-[(5-methylfuran-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine

C21H28N12O2 — CID 130262056

About 4-N-[2-[5-[[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]methyl]furan-2-yl]ethyl]-2-N-[(5-methylfuran-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine

4-N-[2-[5-[[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]methyl]furan-2-yl]ethyl]-2-N-[(5-methylfuran-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 130262056) has the molecular formula C21H28N12O2 and a molecular weight of 480.54 g/mol. Its IUPAC name is 4-N-[2-[5-[[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]methyl]furan-2-yl]ethyl]-2-N-[(5-methylfuran-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 4-N-[2-[5-[[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]methyl]furan-2-yl]ethyl]-2-N-[(5-methylfuran-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 130262056
• Molecular Formula: C21H28N12O2
• Molecular Weight: 480.54 g/mol
• Exact Mass: 480.25
• IUPAC Name: 4-N-[2-[5-[[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]methyl]furan-2-yl]ethyl]-2-N-[(5-methylfuran-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine
• SMILES: CNc1nc(NC)nc(NCc2ccc(CCNc3nc(N)nc(NCc4ccc(C)o4)n3)o2)n1
• InChI: InChI=1S/C21H28N12O2/c1-12-4-5-14(34-12)10-26-20-29-16(22)28-19(33-20)25-9-8-13-6-7-15(35-13)11-27-21-31-17(23-2)30-18(24-3)32-21/h4-7H,8-11H2,1-3H3,(H4,22,25,26,28,29,33)(H3,23,24,27,30,31,32)
• InChIKey: CDNKXESVICQWGR-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 189.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	480.54
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[5-[[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]methyl]furan-2-yl]ethyl]-2-N-[(5-methylfuran-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 4-N-[2-[5-[[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]methyl]furan-2-yl]ethyl]-2-N-[(5-methylfuran-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine (CID 130262056) is 4-N-[2-[5-[[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]methyl]furan-2-yl]ethyl]-2-N-[(5-methylfuran-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 4-N-[2-[5-[[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]methyl]furan-2-yl]ethyl]-2-N-[(5-methylfuran-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 4-N-[2-[5-[[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]methyl]furan-2-yl]ethyl]-2-N-[(5-methylfuran-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine is CNc1nc(NC)nc(NCc2ccc(CCNc3nc(N)nc(NCc4ccc(C)o4)n3)o2)n1.

What is the InChIKey of 4-N-[2-[5-[[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]methyl]furan-2-yl]ethyl]-2-N-[(5-methylfuran-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine?

The InChIKey is CDNKXESVICQWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N12O2/c1-12-4-5-14(34-12)10-26-20-29-16(22)28-19(33-20)25-9-8-13-6-7-15(35-13)11-27-21-31-17(23-2)30-18(24-3)32-21/h4-7H,8-11H2,1-3H3,(H4,22,25,26,28,29,33)(H3,23,24,27,30,31,32).

What are the key properties of 4-N-[2-[5-[[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]methyl]furan-2-yl]ethyl]-2-N-[(5-methylfuran-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine?

4-N-[2-[5-[[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]methyl]furan-2-yl]ethyl]-2-N-[(5-methylfuran-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 480.54 g/mol, XLogP of 2.10, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-[5-[[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]methyl]furan-2-yl]ethyl]-2-N-[(5-methylfuran-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 130262056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).