(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridazin-3-yl]methanone

C26H29F2N9O — CID 118700841

About (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridazin-3-yl]methanone

(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridazin-3-yl]methanone (PubChem CID 118700841) has the molecular formula C26H29F2N9O and a molecular weight of 521.58 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridazin-3-yl]methanone.

Molecular Properties

• Compound Name: (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridazin-3-yl]methanone
• PubChem CID: 118700841
• Molecular Formula: C26H29F2N9O
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.25
• IUPAC Name: (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridazin-3-yl]methanone
• SMILES: CCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nn2)CC1
• InChI: InChI=1S/C26H29F2N9O/c1-5-35-8-10-36(11-9-35)25(38)20-6-7-22(34-33-20)31-26-29-14-19(28)23(32-26)17-12-18(27)24-21(13-17)37(15(2)3)16(4)30-24/h6-7,12-15H,5,8-11H2,1-4H3,(H,29,31,32,34)
• InChIKey: WMSXBABRWBBGIG-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 104.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridazin-3-yl]methanone?

The IUPAC name of (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridazin-3-yl]methanone (CID 118700841) is (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridazin-3-yl]methanone.

What is the SMILES notation for (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridazin-3-yl]methanone?

The canonical SMILES for (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridazin-3-yl]methanone is CCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nn2)CC1.

What is the InChIKey of (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridazin-3-yl]methanone?

The InChIKey is WMSXBABRWBBGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N9O/c1-5-35-8-10-36(11-9-35)25(38)20-6-7-22(34-33-20)31-26-29-14-19(28)23(32-26)17-12-18(27)24-21(13-17)37(15(2)3)16(4)30-24/h6-7,12-15H,5,8-11H2,1-4H3,(H,29,31,32,34).

What are the key properties of (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridazin-3-yl]methanone?

(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridazin-3-yl]methanone has a molecular weight of 521.58 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridazin-3-yl]methanone is sourced from PubChem (CID 118700841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).