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

C45H58F6N20O4 — CID 159024984

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

1-[(2R,6S)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2,6-dimethylpiperazin-1-yl]-2-hydroxypropan-1-one;5-[8-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine (PubChem CID 159024984) has the molecular formula C45H58F6N20O4 and a molecular weight of 1057.08 g/mol. Its IUPAC name is 1-[(2R,6S)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2,6-dimethylpiperazin-1-yl]-2-hydroxypropan-1-one;5-[8-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 1-[(2R,6S)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2,6-dimethylpiperazin-1-yl]-2-hydroxypropan-1-one;5-[8-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
• PubChem CID: 159024984
• Molecular Formula: C45H58F6N20O4
• Molecular Weight: 1057.08 g/mol
• Exact Mass: 1056.49
• IUPAC Name: 1-[(2R,6S)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2,6-dimethylpiperazin-1-yl]-2-hydroxypropan-1-one;5-[8-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
• SMILES: CC(O)C(=O)N1[C@H](C)CN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC(F)(F)F)C[C@@H]1C.C[C@@H]1CN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC(F)(F)F)C[C@H](C)N1
• InChI: InChI=1S/C24H31F3N10O3.C21H27F3N10O/c1-13-10-35(11-14(2)37(13)21(39)15(3)38)23-31-17-19(34-4-6-40-7-5-34)32-18(16-8-29-22(28)30-9-16)33-20(17)36(23)12-24(25,26)27;1-12-9-33(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/h8-9,13-15,38H,4-7,10-12H2,1-3H3,(H2,28,29,30);7-8,12-13,28H,3-6,9-11H2,1-2H3,(H2,25,26,27)/t13-,14+,15?;12-,13+
• InChIKey: JUEBXNPSCGNTQE-STYZWPANSA-N
• XLogP: 2.52
• TPSA: 274.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1057.08
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

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

The IUPAC name of 1-[(2R,6S)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2,6-dimethylpiperazin-1-yl]-2-hydroxypropan-1-one;5-[8-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine (CID 159024984) is 1-[(2R,6S)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2,6-dimethylpiperazin-1-yl]-2-hydroxypropan-1-one;5-[8-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine.

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

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

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

The InChIKey is JUEBXNPSCGNTQE-STYZWPANSA-N. The full InChI is InChI=1S/C24H31F3N10O3.C21H27F3N10O/c1-13-10-35(11-14(2)37(13)21(39)15(3)38)23-31-17-19(34-4-6-40-7-5-34)32-18(16-8-29-22(28)30-9-16)33-20(17)36(23)12-24(25,26)27;1-12-9-33(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/h8-9,13-15,38H,4-7,10-12H2,1-3H3,(H2,28,29,30);7-8,12-13,28H,3-6,9-11H2,1-2H3,(H2,25,26,27)/t13-,14+,15?;12-,13+.

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

1-[(2R,6S)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2,6-dimethylpiperazin-1-yl]-2-hydroxypropan-1-one;5-[8-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine has a molecular weight of 1057.08 g/mol, XLogP of 2.52, 9 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,6S)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2,6-dimethylpiperazin-1-yl]-2-hydroxypropan-1-one;5-[8-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 159024984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).