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

C22H29N9O3S — CID 59548242

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

4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine (PubChem CID 59548242) has the molecular formula C22H29N9O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
• PubChem CID: 59548242
• Molecular Formula: C22H29N9O3S
• Molecular Weight: 499.60 g/mol
• Exact Mass: 499.21
• IUPAC Name: 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
• SMILES: COc1ccc(Nc2ncc(CN3CCN(S(C)(=O)=O)C[C@H]3C)cc2-c2nc(C)nc(N)n2)cn1
• InChI: InChI=1S/C22H29N9O3S/c1-14-12-31(35(4,32)33)8-7-30(14)13-16-9-18(21-26-15(2)27-22(23)29-21)20(25-10-16)28-17-5-6-19(34-3)24-11-17/h5-6,9-11,14H,7-8,12-13H2,1-4H3,(H,25,28)(H2,23,26,27,29)/t14-/m1/s1
• InChIKey: QEGVAYPSQNTHCU-CQSZACIVSA-N
• XLogP: 1.44
• TPSA: 152.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.60
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine (CID 59548242) is 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[[(2R)-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-methoxy-3-pyridinyl)amino]-5-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?

The canonical SMILES for 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine is COc1ccc(Nc2ncc(CN3CCN(S(C)(=O)=O)C[C@H]3C)cc2-c2nc(C)nc(N)n2)cn1.

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

The InChIKey is QEGVAYPSQNTHCU-CQSZACIVSA-N. The full InChI is InChI=1S/C22H29N9O3S/c1-14-12-31(35(4,32)33)8-7-30(14)13-16-9-18(21-26-15(2)27-22(23)29-21)20(25-10-16)28-17-5-6-19(34-3)24-11-17/h5-6,9-11,14H,7-8,12-13H2,1-4H3,(H,25,28)(H2,23,26,27,29)/t14-/m1/s1.

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

4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine has a molecular weight of 499.60 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 59548242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).