5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(3,3,4-trimethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine

C28H34F2N8 — CID 146327228

About 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(3,3,4-trimethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine

5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(3,3,4-trimethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 146327228) has the molecular formula C28H34F2N8 and a molecular weight of 520.63 g/mol. Its IUPAC name is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(3,3,4-trimethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(3,3,4-trimethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
• PubChem CID: 146327228
• Molecular Formula: C28H34F2N8
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.29
• IUPAC Name: 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(3,3,4-trimethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C)C(C)(C)C5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C28H34F2N8/c1-17(2)38-18(3)33-26-21(29)11-20(12-23(26)38)25-22(30)14-32-27(35-25)34-24-8-7-19(13-31-24)15-37-10-9-36(6)28(4,5)16-37/h7-8,11-14,17H,9-10,15-16H2,1-6H3,(H,31,32,34,35)
• InChIKey: JCDIHZUXPJVAIR-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 75.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(3,3,4-trimethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?

The IUPAC name of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(3,3,4-trimethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine (CID 146327228) is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(3,3,4-trimethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine.

What is the SMILES notation for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(3,3,4-trimethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?

The canonical SMILES for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(3,3,4-trimethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C)C(C)(C)C5)cn4)ncc3F)cc2n1C(C)C.

What is the InChIKey of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(3,3,4-trimethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?

The InChIKey is JCDIHZUXPJVAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N8/c1-17(2)38-18(3)33-26-21(29)11-20(12-23(26)38)25-22(30)14-32-27(35-25)34-24-8-7-19(13-31-24)15-37-10-9-36(6)28(4,5)16-37/h7-8,11-14,17H,9-10,15-16H2,1-6H3,(H,31,32,34,35).

What are the key properties of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(3,3,4-trimethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?

5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(3,3,4-trimethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 520.63 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(3,3,4-trimethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 146327228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).