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

C21H27F3N10O3S — CID 45377865

IUPACN-methyl-5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
SMILESCNc1ncc(-c2nc(N3CCOCC3)c3nc(N4CCN(S(C)(=O)=O)CC4)n(CC(F)(F)F)c3n2)cn1
InChIInChI=1S/C21H27F3N10O3S/c1-25-19-26-11-14(12-27-19)16-29-17(31-7-9-37-10-8-31)15-18(30-16)34(13-21(22,23)24)20(28-15)32-3-5-33(6-4-32)38(2,35)36/h11-12H,3-10,13H2,1-2H3,(H,25,26,27)
InChIKeyUBERVCUENRWDAN-UHFFFAOYSA-N
MW556.58 g/mol
LogP0.81
Rot. Bonds6

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

N-methyl-5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine (PubChem CID 45377865) has the molecular formula C21H27F3N10O3S and a molecular weight of 556.58 g/mol. Its IUPAC name is N-methyl-5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-methyl-5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
PubChem CID45377865
Molecular FormulaC21H27F3N10O3S
Molecular Weight556.58 g/mol
Exact Mass556.19
IUPAC NameN-methyl-5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
SMILESCNc1ncc(-c2nc(N3CCOCC3)c3nc(N4CCN(S(C)(=O)=O)CC4)n(CC(F)(F)F)c3n2)cn1
InChIInChI=1S/C21H27F3N10O3S/c1-25-19-26-11-14(12-27-19)16-29-17(31-7-9-37-10-8-31)15-18(30-16)34(13-21(22,23)24)20(28-15)32-3-5-33(6-4-32)38(2,35)36/h11-12H,3-10,13H2,1-2H3,(H,25,26,27)
InChIKeyUBERVCUENRWDAN-UHFFFAOYSA-N
XLogP0.81
TPSA134.50 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.58
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-methyl-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 N-methyl-5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine (CID 45377865) is N-methyl-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 N-methyl-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 N-methyl-5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine is CNc1ncc(-c2nc(N3CCOCC3)c3nc(N4CCN(S(C)(=O)=O)CC4)n(CC(F)(F)F)c3n2)cn1.
What is the InChIKey of N-methyl-5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?
The InChIKey is UBERVCUENRWDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N10O3S/c1-25-19-26-11-14(12-27-19)16-29-17(31-7-9-37-10-8-31)15-18(30-16)34(13-21(22,23)24)20(28-15)32-3-5-33(6-4-32)38(2,35)36/h11-12H,3-10,13H2,1-2H3,(H,25,26,27).
What are the key properties of N-methyl-5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?
N-methyl-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 556.58 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-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 45377865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).