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-ethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine

C43H56F6N20O4S — CID 159866396

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-ethylpiperazin-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;5-[8-[(3S)-3-ethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine (PubChem CID 159866396) has the molecular formula C43H56F6N20O4S and a molecular weight of 1063.11 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;5-[8-[(3S)-3-ethylpiperazin-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;5-[8-[(3S)-3-ethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
• PubChem CID: 159866396
• Molecular Formula: C43H56F6N20O4S
• Molecular Weight: 1063.11 g/mol
• Exact Mass: 1062.44
• 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;5-[8-[(3S)-3-ethylpiperazin-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)CCN1.CC[C@H]1CN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC(F)(F)F)CCN1S(C)(=O)=O
• InChI: InChI=1S/C22H29F3N10O3S.C21H27F3N10O/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;1-2-14-11-33(4-3-26-14)20-29-15-17(32-5-7-35-8-6-32)30-16(13-9-27-19(25)28-10-13)31-18(15)34(20)12-21(22,23)24/h10-11,15H,3-9,12-13H2,1-2H3,(H2,26,27,28);9-10,14,26H,2-8,11-12H2,1H3,(H2,25,27,28)/t15-;14-/m00/s1
• InChIKey: NRTXOFDMDUQSSP-WMISSQJSSA-N
• XLogP: 2.58
• TPSA: 271.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1063.11
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

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;5-[8-[(3S)-3-ethylpiperazin-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;5-[8-[(3S)-3-ethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine (CID 159866396) 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;5-[8-[(3S)-3-ethylpiperazin-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;5-[8-[(3S)-3-ethylpiperazin-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;5-[8-[(3S)-3-ethylpiperazin-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)CCN1.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;5-[8-[(3S)-3-ethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?

The InChIKey is NRTXOFDMDUQSSP-WMISSQJSSA-N. The full InChI is InChI=1S/C22H29F3N10O3S.C21H27F3N10O/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;1-2-14-11-33(4-3-26-14)20-29-15-17(32-5-7-35-8-6-32)30-16(13-9-27-19(25)28-10-13)31-18(15)34(20)12-21(22,23)24/h10-11,15H,3-9,12-13H2,1-2H3,(H2,26,27,28);9-10,14,26H,2-8,11-12H2,1H3,(H2,25,27,28)/t15-;14-/m00/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-ethylpiperazin-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;5-[8-[(3S)-3-ethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine has a molecular weight of 1063.11 g/mol, XLogP of 2.58, 11 rotatable bonds, 3 hydrogen bond donors, and 23 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;5-[8-[(3S)-3-ethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 159866396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).