5-[8-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine

C21H27F3N10O2S — CID 59333513

About 5-[8-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine

5-[8-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine (PubChem CID 59333513) has the molecular formula C21H27F3N10O2S and a molecular weight of 540.58 g/mol. Its IUPAC name is 5-[8-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[8-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
• PubChem CID: 59333513
• Molecular Formula: C21H27F3N10O2S
• Molecular Weight: 540.58 g/mol
• Exact Mass: 540.20
• IUPAC Name: 5-[8-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
• SMILES: C=S(C)(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC(F)(F)F)CC1
• InChI: InChI=1S/C21H27F3N10O2S/c1-37(2,35)33-5-3-32(4-6-33)20-28-15-17(31-7-9-36-10-8-31)29-16(14-11-26-19(25)27-12-14)30-18(15)34(20)13-21(22,23)24/h11-12H,1,3-10,13H2,2H3,(H2,25,26,27)
• InChIKey: JTOKXIRBPRGSSZ-UHFFFAOYSA-N
• XLogP: 0.65
• TPSA: 131.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.58
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[8-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?

The IUPAC name of 5-[8-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine (CID 59333513) is 5-[8-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine.

What is the SMILES notation for 5-[8-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?

The canonical SMILES for 5-[8-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine is C=S(C)(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC(F)(F)F)CC1.

What is the InChIKey of 5-[8-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?

The InChIKey is JTOKXIRBPRGSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N10O2S/c1-37(2,35)33-5-3-32(4-6-33)20-28-15-17(31-7-9-36-10-8-31)29-16(14-11-26-19(25)27-12-14)30-18(15)34(20)13-21(22,23)24/h11-12H,1,3-10,13H2,2H3,(H2,25,26,27).

What are the key properties of 5-[8-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?

5-[8-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine has a molecular weight of 540.58 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 59333513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).