5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;4-methylsulfonylpiperidine;5-[8-(4-methylsulfonylpiperidin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine

C42H53ClF6N18O6S2 — CID 158551280

About 5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;4-methylsulfonylpiperidine;5-[8-(4-methylsulfonylpiperidin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine

5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;4-methylsulfonylpiperidine;5-[8-(4-methylsulfonylpiperidin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine (PubChem CID 158551280) has the molecular formula C42H53ClF6N18O6S2 and a molecular weight of 1119.58 g/mol. Its IUPAC name is 5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;4-methylsulfonylpiperidine;5-[8-(4-methylsulfonylpiperidin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;4-methylsulfonylpiperidine;5-[8-(4-methylsulfonylpiperidin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
• PubChem CID: 158551280
• Molecular Formula: C42H53ClF6N18O6S2
• Molecular Weight: 1119.58 g/mol
• Exact Mass: 1118.34
• IUPAC Name: 5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;4-methylsulfonylpiperidine;5-[8-(4-methylsulfonylpiperidin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
• SMILES: CS(=O)(=O)C1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC(F)(F)F)CC1.CS(=O)(=O)C1CCNCC1.Nc1ncc(-c2nc(N3CCOCC3)c3nc(Cl)n(CC(F)(F)F)c3n2)cn1
• InChI: InChI=1S/C21H26F3N9O3S.C15H14ClF3N8O.C6H13NO2S/c1-37(34,35)14-2-4-32(5-3-14)20-28-15-17(31-6-8-36-9-7-31)29-16(13-10-26-19(25)27-11-13)30-18(15)33(20)12-21(22,23)24;16-13-23-9-11(26-1-3-28-4-2-26)24-10(8-5-21-14(20)22-6-8)25-12(9)27(13)7-15(17,18)19;1-10(8,9)6-2-4-7-5-3-6/h10-11,14H,2-9,12H2,1H3,(H2,25,26,27);5-6H,1-4,7H2,(H2,20,21,22);6-7H,2-5H2,1H3
• InChIKey: HPTHHNFLGGDXMX-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 299.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1119.58
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;4-methylsulfonylpiperidine;5-[8-(4-methylsulfonylpiperidin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?

The IUPAC name of 5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;4-methylsulfonylpiperidine;5-[8-(4-methylsulfonylpiperidin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine (CID 158551280) is 5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;4-methylsulfonylpiperidine;5-[8-(4-methylsulfonylpiperidin-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-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;4-methylsulfonylpiperidine;5-[8-(4-methylsulfonylpiperidin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?

The canonical SMILES for 5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;4-methylsulfonylpiperidine;5-[8-(4-methylsulfonylpiperidin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine is CS(=O)(=O)C1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC(F)(F)F)CC1.CS(=O)(=O)C1CCNCC1.Nc1ncc(-c2nc(N3CCOCC3)c3nc(Cl)n(CC(F)(F)F)c3n2)cn1.

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

The InChIKey is HPTHHNFLGGDXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N9O3S.C15H14ClF3N8O.C6H13NO2S/c1-37(34,35)14-2-4-32(5-3-14)20-28-15-17(31-6-8-36-9-7-31)29-16(13-10-26-19(25)27-11-13)30-18(15)33(20)12-21(22,23)24;16-13-23-9-11(26-1-3-28-4-2-26)24-10(8-5-21-14(20)22-6-8)25-12(9)27(13)7-15(17,18)19;1-10(8,9)6-2-4-7-5-3-6/h10-11,14H,2-9,12H2,1H3,(H2,25,26,27);5-6H,1-4,7H2,(H2,20,21,22);6-7H,2-5H2,1H3.

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

5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;4-methylsulfonylpiperidine;5-[8-(4-methylsulfonylpiperidin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine has a molecular weight of 1119.58 g/mol, XLogP of 2.98, 9 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;4-methylsulfonylpiperidine;5-[8-(4-methylsulfonylpiperidin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 158551280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).