4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine

C₂₂H₃₀N₈O₂S₂ — CID 118346939

About 4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine

4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 118346939) has the molecular formula C₂₂H₃₀N₈O₂S₂ and a molecular weight of 502.67 g/mol. Its IUPAC name is 4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine
• PubChem CID: 118346939
• Molecular Formula: C₂₂H₃₀N₈O₂S₂
• Molecular Weight: 502.67 g/mol
• Exact Mass: 502.19
• IUPAC Name: 4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine
• SMILES: Cc1nc(N)ncc1-c1nc(N2CCCCC2)nc2c(CN3CCN(S(C)(=O)=O)CC3)csc12
• InChI: InChI=1S/C22H30N8O2S2/c1-15-17(12-24-21(23)25-15)19-20-18(26-22(27-19)29-6-4-3-5-7-29)16(14-33-20)13-28-8-10-30(11-9-28)34(2,31)32/h12,14H,3-11,13H2,1-2H3,(H2,23,24,25)
• InChIKey: DCUBRFXIQANOJO-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 121.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.67
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine?

The IUPAC name of 4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine (CID 118346939) is 4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine.

What is the SMILES notation for 4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine?

The canonical SMILES for 4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine is Cc1nc(N)ncc1-c1nc(N2CCCCC2)nc2c(CN3CCN(S(C)(=O)=O)CC3)csc12.

What is the InChIKey of 4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine?

The InChIKey is DCUBRFXIQANOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N8O2S2/c1-15-17(12-24-21(23)25-15)19-20-18(26-22(27-19)29-6-4-3-5-7-29)16(14-33-20)13-28-8-10-30(11-9-28)34(2,31)32/h12,14H,3-11,13H2,1-2H3,(H2,23,24,25).

What are the key properties of 4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine?

4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 502.67 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 118346939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118346939 — identifiers, structure, computed properties (public domain)

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