5-[8-[(3S)-3-ethyl-4-methylsulfonylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine

C22H29F3N10O3S — CID 59333527

About 5-[8-[(3S)-3-ethyl-4-methylsulfonylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine

5-[8-[(3S)-3-ethyl-4-methylsulfonylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine (PubChem CID 59333527) has the molecular formula C22H29F3N10O3S and a molecular weight of 570.60 g/mol. Its IUPAC name is 5-[8-[(3S)-3-ethyl-4-methylsulfonylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[8-[(3S)-3-ethyl-4-methylsulfonylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
• PubChem CID: 59333527
• Molecular Formula: C22H29F3N10O3S
• Molecular Weight: 570.60 g/mol
• Exact Mass: 570.21
• IUPAC Name: 5-[8-[(3S)-3-ethyl-4-methylsulfonylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
• SMILES: CC[C@H]1CN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC(F)(F)F)CCN1S(C)(=O)=O
• InChI: InChI=1S/C22H29F3N10O3S/c1-3-15-12-33(4-5-35(15)39(2,36)37)21-29-16-18(32-6-8-38-9-7-32)30-17(14-10-27-20(26)28-11-14)31-19(16)34(21)13-22(23,24)25/h10-11,15H,3-9,12-13H2,1-2H3,(H2,26,27,28)/t15-/m0/s1
• InChIKey: CNBPIKNUTYEDFO-HNNXBMFYSA-N
• XLogP: 1.12
• TPSA: 148.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.60
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 5-[8-[(3S)-3-ethyl-4-methylsulfonylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine (CID 59333527) is 5-[8-[(3S)-3-ethyl-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 5-[8-[(3S)-3-ethyl-4-methylsulfonylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?

The canonical SMILES for 5-[8-[(3S)-3-ethyl-4-methylsulfonylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine is CC[C@H]1CN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC(F)(F)F)CCN1S(C)(=O)=O.

What is the InChIKey of 5-[8-[(3S)-3-ethyl-4-methylsulfonylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?

The InChIKey is CNBPIKNUTYEDFO-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H29F3N10O3S/c1-3-15-12-33(4-5-35(15)39(2,36)37)21-29-16-18(32-6-8-38-9-7-32)30-17(14-10-27-20(26)28-11-14)31-19(16)34(21)13-22(23,24)25/h10-11,15H,3-9,12-13H2,1-2H3,(H2,26,27,28)/t15-/m0/s1.

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

5-[8-[(3S)-3-ethyl-4-methylsulfonylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine has a molecular weight of 570.60 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-[(3S)-3-ethyl-4-methylsulfonylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 59333527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).