1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone;methanesulfonic acid

C23H31F3N10O5S — CID 54755937

IUPAC1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone;methanesulfonic acid
SMILESCC(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC(F)(F)F)C[C@H]1C.CS(=O)(=O)O
InChIInChI=1S/C22H27F3N10O2.CH4O3S/c1-13-11-33(3-4-34(13)14(2)36)21-29-16-18(32-5-7-37-8-6-32)30-17(15-9-27-20(26)28-10-15)31-19(16)35(21)12-22(23,24)25;1-5(2,3)4/h9-10,13H,3-8,11-12H2,1-2H3,(H2,26,27,28);1H3,(H,2,3,4)/t13-;/m1./s1
InChIKeyKWMRIBFQLJFTCI-BTQNPOSSSA-N
MW616.63 g/mol
LogP0.83
Rot. Bonds4

About 1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone;methanesulfonic acid

1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone;methanesulfonic acid (PubChem CID 54755937) has the molecular formula C23H31F3N10O5S and a molecular weight of 616.63 g/mol. Its IUPAC name is 1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone;methanesulfonic acid.

Molecular Properties

Compound Name1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone;methanesulfonic acid
PubChem CID54755937
Molecular FormulaC23H31F3N10O5S
Molecular Weight616.63 g/mol
Exact Mass616.22
IUPAC Name1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone;methanesulfonic acid
SMILESCC(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC(F)(F)F)C[C@H]1C.CS(=O)(=O)O
InChIInChI=1S/C22H27F3N10O2.CH4O3S/c1-13-11-33(3-4-34(13)14(2)36)21-29-16-18(32-5-7-37-8-6-32)30-17(15-9-27-20(26)28-10-15)31-19(16)35(21)12-22(23,24)25;1-5(2,3)4/h9-10,13H,3-8,11-12H2,1-2H3,(H2,26,27,28);1H3,(H,2,3,4)/t13-;/m1./s1
InChIKeyKWMRIBFQLJFTCI-BTQNPOSSSA-N
XLogP0.83
TPSA185.79 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.63
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone;methanesulfonic acid?
The IUPAC name of 1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone;methanesulfonic acid (CID 54755937) is 1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone;methanesulfonic acid.
What is the SMILES notation for 1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone;methanesulfonic acid?
The canonical SMILES for 1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone;methanesulfonic acid is CC(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC(F)(F)F)C[C@H]1C.CS(=O)(=O)O.
What is the InChIKey of 1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone;methanesulfonic acid?
The InChIKey is KWMRIBFQLJFTCI-BTQNPOSSSA-N. The full InChI is InChI=1S/C22H27F3N10O2.CH4O3S/c1-13-11-33(3-4-34(13)14(2)36)21-29-16-18(32-5-7-37-8-6-32)30-17(15-9-27-20(26)28-10-15)31-19(16)35(21)12-22(23,24)25;1-5(2,3)4/h9-10,13H,3-8,11-12H2,1-2H3,(H2,26,27,28);1H3,(H,2,3,4)/t13-;/m1./s1.
What are the key properties of 1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone;methanesulfonic acid?
1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone;methanesulfonic acid has a molecular weight of 616.63 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone;methanesulfonic acid is sourced from PubChem (CID 54755937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).