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

C27H35N9O2S — CID 164624310

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

1-[4-[3-(4-acetylpiperazin-1-yl)-5-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 164624310) has the molecular formula C27H35N9O2S and a molecular weight of 549.71 g/mol. Its IUPAC name is 1-[4-[3-(4-acetylpiperazin-1-yl)-5-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[3-(4-acetylpiperazin-1-yl)-5-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
• PubChem CID: 164624310
• Molecular Formula: C27H35N9O2S
• Molecular Weight: 549.71 g/mol
• Exact Mass: 549.26
• IUPAC Name: 1-[4-[3-(4-acetylpiperazin-1-yl)-5-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
• SMILES: CNc1nc(C)c(-c2ccnc(Nc3cc(N4CCN(C(C)=O)CC4)cc(N4CCN(C(C)=O)CC4)c3)n2)s1
• InChI: InChI=1S/C27H35N9O2S/c1-18-25(39-27(28-4)30-18)24-5-6-29-26(32-24)31-21-15-22(35-11-7-33(8-12-35)19(2)37)17-23(16-21)36-13-9-34(10-14-36)20(3)38/h5-6,15-17H,7-14H2,1-4H3,(H,28,30)(H,29,31,32)
• InChIKey: ATBUIESAGWERGG-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 109.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.71
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-acetylpiperazin-1-yl)-5-[[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-acetylpiperazin-1-yl)-5-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (CID 164624310) is 1-[4-[3-(4-acetylpiperazin-1-yl)-5-[[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-acetylpiperazin-1-yl)-5-[[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-acetylpiperazin-1-yl)-5-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is CNc1nc(C)c(-c2ccnc(Nc3cc(N4CCN(C(C)=O)CC4)cc(N4CCN(C(C)=O)CC4)c3)n2)s1.

What is the InChIKey of 1-[4-[3-(4-acetylpiperazin-1-yl)-5-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?

The InChIKey is ATBUIESAGWERGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N9O2S/c1-18-25(39-27(28-4)30-18)24-5-6-29-26(32-24)31-21-15-22(35-11-7-33(8-12-35)19(2)37)17-23(16-21)36-13-9-34(10-14-36)20(3)38/h5-6,15-17H,7-14H2,1-4H3,(H,28,30)(H,29,31,32).

What are the key properties of 1-[4-[3-(4-acetylpiperazin-1-yl)-5-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?

1-[4-[3-(4-acetylpiperazin-1-yl)-5-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 549.71 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(4-acetylpiperazin-1-yl)-5-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 164624310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).