5-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;methanesulfonic acid

C22H31F3N10O4S — CID 87093559

About 5-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;methanesulfonic acid

5-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;methanesulfonic acid (PubChem CID 87093559) has the molecular formula C22H31F3N10O4S and a molecular weight of 588.62 g/mol. Its IUPAC name is 5-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;methanesulfonic acid.

Molecular Properties

• Compound Name: 5-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;methanesulfonic acid
• PubChem CID: 87093559
• Molecular Formula: C22H31F3N10O4S
• Molecular Weight: 588.62 g/mol
• Exact Mass: 588.22
• IUPAC Name: 5-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;methanesulfonic acid
• SMILES: CS(=O)(=O)O.C[C@@H]1CN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC(F)(F)F)C[C@H](C)N1
• InChI: InChI=1S/C21H27F3N10O.CH4O3S/c1-12-9-33(10-13(2)28-12)20-29-15-17(32-3-5-35-6-4-32)30-16(14-7-26-19(25)27-8-14)31-18(15)34(20)11-21(22,23)24;1-5(2,3)4/h7-8,12-13,28H,3-6,9-11H2,1-2H3,(H2,25,26,27);1H3,(H,2,3,4)/t12-,13+
• InChIKey: KDXNFZGGXVTWTE-OEEJBDNKSA-N
• XLogP: 0.95
• TPSA: 177.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.62
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;methanesulfonic acid?

The IUPAC name of 5-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;methanesulfonic acid (CID 87093559) is 5-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;methanesulfonic acid.

What is the SMILES notation for 5-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;methanesulfonic acid?

The canonical SMILES for 5-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;methanesulfonic acid is CS(=O)(=O)O.C[C@@H]1CN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC(F)(F)F)C[C@H](C)N1.

What is the InChIKey of 5-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;methanesulfonic acid?

The InChIKey is KDXNFZGGXVTWTE-OEEJBDNKSA-N. The full InChI is InChI=1S/C21H27F3N10O.CH4O3S/c1-12-9-33(10-13(2)28-12)20-29-15-17(32-3-5-35-6-4-32)30-16(14-7-26-19(25)27-8-14)31-18(15)34(20)11-21(22,23)24;1-5(2,3)4/h7-8,12-13,28H,3-6,9-11H2,1-2H3,(H2,25,26,27);1H3,(H,2,3,4)/t12-,13+;.

What are the key properties of 5-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;methanesulfonic acid?

5-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;methanesulfonic acid has a molecular weight of 588.62 g/mol, XLogP of 0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;methanesulfonic acid is sourced from PubChem (CID 87093559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).