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

C21H25N7OS — CID 11575426

IUPAC1-[4-[3-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCNc1nc(C)c(-c2ccnc(Nc3cccc(N4CCN(C(C)=O)CC4)c3)n2)s1
InChIInChI=1S/C21H25N7OS/c1-14-19(30-21(22-3)24-14)18-7-8-23-20(26-18)25-16-5-4-6-17(13-16)28-11-9-27(10-12-28)15(2)29/h4-8,13H,9-12H2,1-3H3,(H,22,24)(H,23,25,26)
InChIKeyZOMIHFOYONJRJB-UHFFFAOYSA-N
MW423.55 g/mol
LogP3.36
Rot. Bonds5

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

1-[4-[3-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 11575426) has the molecular formula C21H25N7OS and a molecular weight of 423.55 g/mol. Its IUPAC name is 1-[4-[3-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]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]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
PubChem CID11575426
Molecular FormulaC21H25N7OS
Molecular Weight423.55 g/mol
Exact Mass423.18
IUPAC Name1-[4-[3-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCNc1nc(C)c(-c2ccnc(Nc3cccc(N4CCN(C(C)=O)CC4)c3)n2)s1
InChIInChI=1S/C21H25N7OS/c1-14-19(30-21(22-3)24-14)18-7-8-23-20(26-18)25-16-5-4-6-17(13-16)28-11-9-27(10-12-28)15(2)29/h4-8,13H,9-12H2,1-3H3,(H,22,24)(H,23,25,26)
InChIKeyZOMIHFOYONJRJB-UHFFFAOYSA-N
XLogP3.36
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 53.36
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]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]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (CID 11575426) is 1-[4-[3-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]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]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]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is CNc1nc(C)c(-c2ccnc(Nc3cccc(N4CCN(C(C)=O)CC4)c3)n2)s1.
What is the InChIKey of 1-[4-[3-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is ZOMIHFOYONJRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7OS/c1-14-19(30-21(22-3)24-14)18-7-8-23-20(26-18)25-16-5-4-6-17(13-16)28-11-9-27(10-12-28)15(2)29/h4-8,13H,9-12H2,1-3H3,(H,22,24)(H,23,25,26).
What are the key properties of 1-[4-[3-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
1-[4-[3-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 423.55 g/mol, XLogP of 3.36, 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]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 11575426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).