methanesulfonic acid;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine

C24H37N7O9S4 — CID 121396047

About methanesulfonic acid;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine

methanesulfonic acid;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine (PubChem CID 121396047) has the molecular formula C24H37N7O9S4 and a molecular weight of 695.87 g/mol. Its IUPAC name is methanesulfonic acid;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: methanesulfonic acid;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine
• PubChem CID: 121396047
• Molecular Formula: C24H37N7O9S4
• Molecular Weight: 695.87 g/mol
• Exact Mass: 695.15
• IUPAC Name: methanesulfonic acid;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine
• SMILES: CS(=O)(=O)O.CS(=O)(=O)O.Cc1c(CN2CCN(S(C)(=O)=O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)cc12
• InChI: InChI=1S/C22H29N7O3S2.2CH4O3S/c1-15-17-11-18(16-12-24-22(23)25-13-16)26-21(28-7-9-32-10-8-28)20(17)33-19(15)14-27-3-5-29(6-4-27)34(2,30)31;2*1-5(2,3)4/h11-13H,3-10,14H2,1-2H3,(H2,23,24,25);2*1H3,(H,2,3,4)
• InChIKey: DSOYKVNTDOHMGV-UHFFFAOYSA-N
• XLogP: 0.57
• TPSA: 226.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.87
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine?

The IUPAC name of methanesulfonic acid;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine (CID 121396047) is methanesulfonic acid;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine.

What is the SMILES notation for methanesulfonic acid;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine?

The canonical SMILES for methanesulfonic acid;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine is CS(=O)(=O)O.CS(=O)(=O)O.Cc1c(CN2CCN(S(C)(=O)=O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)cc12.

What is the InChIKey of methanesulfonic acid;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine?

The InChIKey is DSOYKVNTDOHMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O3S2.2CH4O3S/c1-15-17-11-18(16-12-24-22(23)25-13-16)26-21(28-7-9-32-10-8-28)20(17)33-19(15)14-27-3-5-29(6-4-27)34(2,30)31;2*1-5(2,3)4/h11-13H,3-10,14H2,1-2H3,(H2,23,24,25);2*1H3,(H,2,3,4).

What are the key properties of methanesulfonic acid;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine?

methanesulfonic acid;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine has a molecular weight of 695.87 g/mol, XLogP of 0.57, 5 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methanesulfonic acid;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 121396047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).