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

C20H25F3N10O3S — CID 45377864

IUPAC5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC(F)(F)F)CC1
InChIInChI=1S/C20H25F3N10O3S/c1-37(34,35)32-4-2-31(3-5-32)19-27-14-16(30-6-8-36-9-7-30)28-15(13-10-25-18(24)26-11-13)29-17(14)33(19)12-20(21,22)23/h10-11H,2-9,12H2,1H3,(H2,24,25,26)
InChIKeyNIXNYYIIUBDGTF-UHFFFAOYSA-N
MW542.55 g/mol
LogP0.35
Rot. Bonds5

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

5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine (PubChem CID 45377864) has the molecular formula C20H25F3N10O3S and a molecular weight of 542.55 g/mol. Its IUPAC name is 5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
PubChem CID45377864
Molecular FormulaC20H25F3N10O3S
Molecular Weight542.55 g/mol
Exact Mass542.18
IUPAC Name5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC(F)(F)F)CC1
InChIInChI=1S/C20H25F3N10O3S/c1-37(34,35)32-4-2-31(3-5-32)19-27-14-16(30-6-8-36-9-7-30)28-15(13-10-25-18(24)26-11-13)29-17(14)33(19)12-20(21,22)23/h10-11H,2-9,12H2,1H3,(H2,24,25,26)
InChIKeyNIXNYYIIUBDGTF-UHFFFAOYSA-N
XLogP0.35
TPSA148.49 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.55
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 5-[8-(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-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine (CID 45377864) is 5-[8-(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-(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-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine is CS(=O)(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC(F)(F)F)CC1.
What is the InChIKey of 5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?
The InChIKey is NIXNYYIIUBDGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N10O3S/c1-37(34,35)32-4-2-31(3-5-32)19-27-14-16(30-6-8-36-9-7-30)28-15(13-10-25-18(24)26-11-13)29-17(14)33(19)12-20(21,22)23/h10-11H,2-9,12H2,1H3,(H2,24,25,26).
What are the key properties of 5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?
5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine has a molecular weight of 542.55 g/mol, XLogP of 0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 45377864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).