2-(4-acetylpiperazin-1-yl)-3-(3,5-dimethylpiperazin-1-yl)-N,N'-bis[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]butanediamide

C40H42N14O3S2 — CID 123413278

About 2-(4-acetylpiperazin-1-yl)-3-(3,5-dimethylpiperazin-1-yl)-N,N'-bis[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]butanediamide

2-(4-acetylpiperazin-1-yl)-3-(3,5-dimethylpiperazin-1-yl)-N,N'-bis[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]butanediamide (PubChem CID 123413278) has the molecular formula C40H42N14O3S2 and a molecular weight of 831.01 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-3-(3,5-dimethylpiperazin-1-yl)-N,N'-bis[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]butanediamide.

Molecular Properties

• Compound Name: 2-(4-acetylpiperazin-1-yl)-3-(3,5-dimethylpiperazin-1-yl)-N,N'-bis[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]butanediamide
• PubChem CID: 123413278
• Molecular Formula: C40H42N14O3S2
• Molecular Weight: 831.01 g/mol
• Exact Mass: 830.30
• IUPAC Name: 2-(4-acetylpiperazin-1-yl)-3-(3,5-dimethylpiperazin-1-yl)-N,N'-bis[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]butanediamide
• SMILES: CC(=O)N1CCN(C(C(=O)Nc2cc(-c3nccs3)nc(-c3ccccn3)n2)C(C(=O)Nc2cc(-c3nccs3)nc(-c3ccccn3)n2)N2CC(C)NC(C)C2)CC1
• InChI: InChI=1S/C40H42N14O3S2/c1-24-22-54(23-25(2)45-24)34(38(57)51-32-21-30(40-44-13-19-59-40)47-36(49-32)28-9-5-7-11-42-28)33(53-16-14-52(15-17-53)26(3)55)37(56)50-31-20-29(39-43-12-18-58-39)46-35(48-31)27-8-4-6-10-41-27/h4-13,18-21,24-25,33-34,45H,14-17,22-23H2,1-3H3,(H,46,48,50,56)(H,47,49,51,57)
• InChIKey: VWKGIDUHUJRIRZ-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 200.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.01
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-3-(3,5-dimethylpiperazin-1-yl)-N,N'-bis[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]butanediamide?

The IUPAC name of 2-(4-acetylpiperazin-1-yl)-3-(3,5-dimethylpiperazin-1-yl)-N,N'-bis[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]butanediamide (CID 123413278) is 2-(4-acetylpiperazin-1-yl)-3-(3,5-dimethylpiperazin-1-yl)-N,N'-bis[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]butanediamide.

What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-3-(3,5-dimethylpiperazin-1-yl)-N,N'-bis[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]butanediamide?

The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-3-(3,5-dimethylpiperazin-1-yl)-N,N'-bis[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]butanediamide is CC(=O)N1CCN(C(C(=O)Nc2cc(-c3nccs3)nc(-c3ccccn3)n2)C(C(=O)Nc2cc(-c3nccs3)nc(-c3ccccn3)n2)N2CC(C)NC(C)C2)CC1.

What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-3-(3,5-dimethylpiperazin-1-yl)-N,N'-bis[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]butanediamide?

The InChIKey is VWKGIDUHUJRIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N14O3S2/c1-24-22-54(23-25(2)45-24)34(38(57)51-32-21-30(40-44-13-19-59-40)47-36(49-32)28-9-5-7-11-42-28)33(53-16-14-52(15-17-53)26(3)55)37(56)50-31-20-29(39-43-12-18-58-39)46-35(48-31)27-8-4-6-10-41-27/h4-13,18-21,24-25,33-34,45H,14-17,22-23H2,1-3H3,(H,46,48,50,56)(H,47,49,51,57).

What are the key properties of 2-(4-acetylpiperazin-1-yl)-3-(3,5-dimethylpiperazin-1-yl)-N,N'-bis[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]butanediamide?

2-(4-acetylpiperazin-1-yl)-3-(3,5-dimethylpiperazin-1-yl)-N,N'-bis[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]butanediamide has a molecular weight of 831.01 g/mol, XLogP of 3.80, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetylpiperazin-1-yl)-3-(3,5-dimethylpiperazin-1-yl)-N,N'-bis[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]butanediamide is sourced from PubChem (CID 123413278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).