methanesulfonic acid;5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine

C21H29F3N10O6S2 — CID 54755936

About methanesulfonic acid;5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine

methanesulfonic acid;5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine (PubChem CID 54755936) has the molecular formula C21H29F3N10O6S2 and a molecular weight of 638.66 g/mol. Its IUPAC name is methanesulfonic acid;5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: methanesulfonic acid;5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
• PubChem CID: 54755936
• Molecular Formula: C21H29F3N10O6S2
• Molecular Weight: 638.66 g/mol
• Exact Mass: 638.17
• IUPAC Name: methanesulfonic acid;5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
• SMILES: CS(=O)(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC(F)(F)F)CC1.CS(=O)(=O)O
• InChI: InChI=1S/C20H25F3N10O3S.CH4O3S/c1-37(34,35)32-4-2-31(3-5-32)19-27-14-16(30-6-8-36-9-7-30)28-15(13-10-25-18(24)26-11-13)29-17(14)33(19)12-20(21,22)23;1-5(2,3)4/h10-11H,2-9,12H2,1H3,(H2,24,25,26);1H3,(H,2,3,4)
• InChIKey: NTACJOHPBFLAMH-UHFFFAOYSA-N
• XLogP: -0.15
• TPSA: 202.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.66
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	2
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-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?

The IUPAC name of methanesulfonic acid;5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine (CID 54755936) is methanesulfonic acid;5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine.

What is the SMILES notation for methanesulfonic acid;5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?

The canonical SMILES for methanesulfonic acid;5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine is CS(=O)(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC(F)(F)F)CC1.CS(=O)(=O)O.

What is the InChIKey of methanesulfonic acid;5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?

The InChIKey is NTACJOHPBFLAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N10O3S.CH4O3S/c1-37(34,35)32-4-2-31(3-5-32)19-27-14-16(30-6-8-36-9-7-30)28-15(13-10-25-18(24)26-11-13)29-17(14)33(19)12-20(21,22)23;1-5(2,3)4/h10-11H,2-9,12H2,1H3,(H2,24,25,26);1H3,(H,2,3,4).

What are the key properties of methanesulfonic acid;5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?

methanesulfonic acid;5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine has a molecular weight of 638.66 g/mol, XLogP of -0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methanesulfonic acid;5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 54755936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).