6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyrazin-2-yl]pyrimidin-4-amine

C26H29F4N9 — CID 122667328

About 6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyrazin-2-yl]pyrimidin-4-amine

6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyrazin-2-yl]pyrimidin-4-amine (PubChem CID 122667328) has the molecular formula C26H29F4N9 and a molecular weight of 543.57 g/mol. Its IUPAC name is 6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyrazin-2-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyrazin-2-yl]pyrimidin-4-amine
• PubChem CID: 122667328
• Molecular Formula: C26H29F4N9
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.25
• IUPAC Name: 6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyrazin-2-yl]pyrimidin-4-amine
• SMILES: Cc1nc2c(F)cc(-c3cc(Nc4cnc(CN5CCN(CC(F)(F)F)CC5)cn4)ncn3)cc2n1C(C)C
• InChI: InChI=1S/C26H29F4N9/c1-16(2)39-17(3)35-25-20(27)8-18(9-22(25)39)21-10-23(34-15-33-21)36-24-12-31-19(11-32-24)13-37-4-6-38(7-5-37)14-26(28,29)30/h8-12,15-16H,4-7,13-14H2,1-3H3,(H,32,33,34,36)
• InChIKey: USBNWJQZRGQXPN-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 87.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.57
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyrazin-2-yl]pyrimidin-4-amine?

The IUPAC name of 6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyrazin-2-yl]pyrimidin-4-amine (CID 122667328) is 6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyrazin-2-yl]pyrimidin-4-amine.

What is the SMILES notation for 6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyrazin-2-yl]pyrimidin-4-amine?

The canonical SMILES for 6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyrazin-2-yl]pyrimidin-4-amine is Cc1nc2c(F)cc(-c3cc(Nc4cnc(CN5CCN(CC(F)(F)F)CC5)cn4)ncn3)cc2n1C(C)C.

What is the InChIKey of 6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyrazin-2-yl]pyrimidin-4-amine?

The InChIKey is USBNWJQZRGQXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F4N9/c1-16(2)39-17(3)35-25-20(27)8-18(9-22(25)39)21-10-23(34-15-33-21)36-24-12-31-19(11-32-24)13-37-4-6-38(7-5-37)14-26(28,29)30/h8-12,15-16H,4-7,13-14H2,1-3H3,(H,32,33,34,36).

What are the key properties of 6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyrazin-2-yl]pyrimidin-4-amine?

6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyrazin-2-yl]pyrimidin-4-amine has a molecular weight of 543.57 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyrazin-2-yl]pyrimidin-4-amine is sourced from PubChem (CID 122667328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).