4-[2-[(6-chloro-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine

C20H24ClN9O2S — CID 71455167

About 4-[2-[(6-chloro-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine

4-[2-[(6-chloro-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine (PubChem CID 71455167) has the molecular formula C20H24ClN9O2S and a molecular weight of 489.99 g/mol. Its IUPAC name is 4-[2-[(6-chloro-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: 4-[2-[(6-chloro-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
• PubChem CID: 71455167
• Molecular Formula: C20H24ClN9O2S
• Molecular Weight: 489.99 g/mol
• Exact Mass: 489.15
• IUPAC Name: 4-[2-[(6-chloro-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
• SMILES: Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2ccc(Cl)nc2)n1
• InChI: InChI=1S/C20H24ClN9O2S/c1-13-25-19(28-20(22)26-13)16-9-14(12-29-5-7-30(8-6-29)33(2,31)32)10-24-18(16)27-15-3-4-17(21)23-11-15/h3-4,9-11H,5-8,12H2,1-2H3,(H,24,27)(H2,22,25,26,28)
• InChIKey: DDOGMZTWQKWDBQ-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 143.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.99
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6-chloro-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?

The IUPAC name of 4-[2-[(6-chloro-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine (CID 71455167) is 4-[2-[(6-chloro-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine.

What is the SMILES notation for 4-[2-[(6-chloro-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?

The canonical SMILES for 4-[2-[(6-chloro-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine is Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2ccc(Cl)nc2)n1.

What is the InChIKey of 4-[2-[(6-chloro-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?

The InChIKey is DDOGMZTWQKWDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN9O2S/c1-13-25-19(28-20(22)26-13)16-9-14(12-29-5-7-30(8-6-29)33(2,31)32)10-24-18(16)27-15-3-4-17(21)23-11-15/h3-4,9-11H,5-8,12H2,1-2H3,(H,24,27)(H2,22,25,26,28).

What are the key properties of 4-[2-[(6-chloro-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?

4-[2-[(6-chloro-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine has a molecular weight of 489.99 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(6-chloro-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 71455167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).