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

C21H26ClN9O2S — CID 59548212

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

4-[2-[(6-chloro-3-pyridinyl)amino]-5-[[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine (PubChem CID 59548212) has the molecular formula C21H26ClN9O2S and a molecular weight of 504.02 g/mol. Its IUPAC name is 4-[2-[(6-chloro-3-pyridinyl)amino]-5-[[(2S)-2-methyl-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-[[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
• PubChem CID: 59548212
• Molecular Formula: C21H26ClN9O2S
• Molecular Weight: 504.02 g/mol
• Exact Mass: 503.16
• IUPAC Name: 4-[2-[(6-chloro-3-pyridinyl)amino]-5-[[(2S)-2-methyl-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)C[C@@H]3C)cnc2Nc2ccc(Cl)nc2)n1
• InChI: InChI=1S/C21H26ClN9O2S/c1-13-11-31(34(3,32)33)7-6-30(13)12-15-8-17(20-26-14(2)27-21(23)29-20)19(25-9-15)28-16-4-5-18(22)24-10-16/h4-5,8-10,13H,6-7,11-12H2,1-3H3,(H,25,28)(H2,23,26,27,29)/t13-/m0/s1
• InChIKey: RIBTTZZBHGXLCZ-ZDUSSCGKSA-N
• XLogP: 2.08
• TPSA: 143.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.02
LogP ≤ 5	2.08
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-[[(2S)-2-methyl-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-[[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine (CID 59548212) is 4-[2-[(6-chloro-3-pyridinyl)amino]-5-[[(2S)-2-methyl-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-[[(2S)-2-methyl-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-[[(2S)-2-methyl-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)C[C@@H]3C)cnc2Nc2ccc(Cl)nc2)n1.

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

The InChIKey is RIBTTZZBHGXLCZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H26ClN9O2S/c1-13-11-31(34(3,32)33)7-6-30(13)12-15-8-17(20-26-14(2)27-21(23)29-20)19(25-9-15)28-16-4-5-18(22)24-10-16/h4-5,8-10,13H,6-7,11-12H2,1-3H3,(H,25,28)(H2,23,26,27,29)/t13-/m0/s1.

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

4-[2-[(6-chloro-3-pyridinyl)amino]-5-[[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine has a molecular weight of 504.02 g/mol, XLogP of 2.08, 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-[[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 59548212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).