1-[4-[5-[[4-[4-[3-(benzenesulfonylmethyl)phenyl]-2-ethyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone

C33H33N7O3S2 — CID 56670002

About 1-[4-[5-[[4-[4-[3-(benzenesulfonylmethyl)phenyl]-2-ethyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone

1-[4-[5-[[4-[4-[3-(benzenesulfonylmethyl)phenyl]-2-ethyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 56670002) has the molecular formula C33H33N7O3S2 and a molecular weight of 639.81 g/mol. Its IUPAC name is 1-[4-[5-[[4-[4-[3-(benzenesulfonylmethyl)phenyl]-2-ethyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[5-[[4-[4-[3-(benzenesulfonylmethyl)phenyl]-2-ethyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone
• PubChem CID: 56670002
• Molecular Formula: C33H33N7O3S2
• Molecular Weight: 639.81 g/mol
• Exact Mass: 639.21
• IUPAC Name: 1-[4-[5-[[4-[4-[3-(benzenesulfonylmethyl)phenyl]-2-ethyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone
• SMILES: CCc1nc(-c2cccc(CS(=O)(=O)c3ccccc3)c2)c(-c2ccnc(Nc3ccc(N4CCN(C(C)=O)CC4)nc3)n2)s1
• InChI: InChI=1S/C33H33N7O3S2/c1-3-30-38-31(25-9-7-8-24(20-25)22-45(42,43)27-10-5-4-6-11-27)32(44-30)28-14-15-34-33(37-28)36-26-12-13-29(35-21-26)40-18-16-39(17-19-40)23(2)41/h4-15,20-21H,3,16-19,22H2,1-2H3,(H,34,36,37)
• InChIKey: YXXFOUVUDFUWQQ-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 121.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.81
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[[4-[4-[3-(benzenesulfonylmethyl)phenyl]-2-ethyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[5-[[4-[4-[3-(benzenesulfonylmethyl)phenyl]-2-ethyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone (CID 56670002) is 1-[4-[5-[[4-[4-[3-(benzenesulfonylmethyl)phenyl]-2-ethyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[5-[[4-[4-[3-(benzenesulfonylmethyl)phenyl]-2-ethyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[5-[[4-[4-[3-(benzenesulfonylmethyl)phenyl]-2-ethyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone is CCc1nc(-c2cccc(CS(=O)(=O)c3ccccc3)c2)c(-c2ccnc(Nc3ccc(N4CCN(C(C)=O)CC4)nc3)n2)s1.

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

The InChIKey is YXXFOUVUDFUWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O3S2/c1-3-30-38-31(25-9-7-8-24(20-25)22-45(42,43)27-10-5-4-6-11-27)32(44-30)28-14-15-34-33(37-28)36-26-12-13-29(35-21-26)40-18-16-39(17-19-40)23(2)41/h4-15,20-21H,3,16-19,22H2,1-2H3,(H,34,36,37).

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

1-[4-[5-[[4-[4-[3-(benzenesulfonylmethyl)phenyl]-2-ethyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 639.81 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[[4-[4-[3-(benzenesulfonylmethyl)phenyl]-2-ethyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 56670002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).