N-[5-[[4-(4-aminobutyl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C31H38F5N9O2 — CID 138490089

About N-[5-[[4-(4-aminobutyl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid

N-[5-[[4-(4-aminobutyl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 138490089) has the molecular formula C31H38F5N9O2 and a molecular weight of 663.70 g/mol. Its IUPAC name is N-[5-[[4-(4-aminobutyl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[5-[[4-(4-aminobutyl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 138490089
• Molecular Formula: C31H38F5N9O2
• Molecular Weight: 663.70 g/mol
• Exact Mass: 663.31
• IUPAC Name: N-[5-[[4-(4-aminobutyl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(CCCCN)CC5)cn4)ncc3F)cc2n1C(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H37F2N9.C2HF3O2/c1-19(2)40-20(3)35-28-23(30)14-22(15-25(28)40)27-24(31)17-34-29(37-27)36-26-7-6-21(16-33-26)18-39-12-10-38(11-13-39)9-5-4-8-32;3-2(4,5)1(6)7/h6-7,14-17,19H,4-5,8-13,18,32H2,1-3H3,(H,33,34,36,37);(H,6,7)
• InChIKey: XZVDOUCZAXKJLU-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 138.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.70
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[5-[[4-(4-aminobutyl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 138490089) is N-[5-[[4-(4-aminobutyl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[5-[[4-(4-aminobutyl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(CCCCN)CC5)cn4)ncc3F)cc2n1C(C)C.O=C(O)C(F)(F)F.

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

The InChIKey is XZVDOUCZAXKJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2N9.C2HF3O2/c1-19(2)40-20(3)35-28-23(30)14-22(15-25(28)40)27-24(31)17-34-29(37-27)36-26-7-6-21(16-33-26)18-39-12-10-38(11-13-39)9-5-4-8-32;3-2(4,5)1(6)7/h6-7,14-17,19H,4-5,8-13,18,32H2,1-3H3,(H,33,34,36,37);(H,6,7).

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

N-[5-[[4-(4-aminobutyl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 663.70 g/mol, XLogP of 5.29, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(4-aminobutyl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138490089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).