1-[4-[3-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

C22H24F3N7OS — CID 164629118

IUPAC1-[4-[3-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(C(C)=O)CC4)c3)ncc2C(F)(F)F)s1
InChIInChI=1S/C22H24F3N7OS/c1-13-19(34-21(26-3)28-13)18-17(22(23,24)25)12-27-20(30-18)29-15-5-4-6-16(11-15)32-9-7-31(8-10-32)14(2)33/h4-6,11-12H,7-10H2,1-3H3,(H,26,28)(H,27,29,30)
InChIKeyDUNQXJMGVWJHTJ-UHFFFAOYSA-N
MW491.54 g/mol
LogP4.38
Rot. Bonds5

About 1-[4-[3-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

1-[4-[3-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 164629118) has the molecular formula C22H24F3N7OS and a molecular weight of 491.54 g/mol. Its IUPAC name is 1-[4-[3-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
PubChem CID164629118
Molecular FormulaC22H24F3N7OS
Molecular Weight491.54 g/mol
Exact Mass491.17
IUPAC Name1-[4-[3-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(C(C)=O)CC4)c3)ncc2C(F)(F)F)s1
InChIInChI=1S/C22H24F3N7OS/c1-13-19(34-21(26-3)28-13)18-17(22(23,24)25)12-27-20(30-18)29-15-5-4-6-16(11-15)32-9-7-31(8-10-32)14(2)33/h4-6,11-12H,7-10H2,1-3H3,(H,26,28)(H,27,29,30)
InChIKeyDUNQXJMGVWJHTJ-UHFFFAOYSA-N
XLogP4.38
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (CID 164629118) is 1-[4-[3-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is CNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(C(C)=O)CC4)c3)ncc2C(F)(F)F)s1.
What is the InChIKey of 1-[4-[3-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is DUNQXJMGVWJHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7OS/c1-13-19(34-21(26-3)28-13)18-17(22(23,24)25)12-27-20(30-18)29-15-5-4-6-16(11-15)32-9-7-31(8-10-32)14(2)33/h4-6,11-12H,7-10H2,1-3H3,(H,26,28)(H,27,29,30).
What are the key properties of 1-[4-[3-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
1-[4-[3-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 491.54 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 164629118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).