N-[5-[[4-[[1-[4-(2,6-dihydro-1H-pyrimidin-3-yl)phenyl]piperidin-3-yl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

C41H49F2N11 — CID 175965723

About N-[5-[[4-[[1-[4-(2,6-dihydro-1H-pyrimidin-3-yl)phenyl]piperidin-3-yl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

N-[5-[[4-[[1-[4-(2,6-dihydro-1H-pyrimidin-3-yl)phenyl]piperidin-3-yl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (PubChem CID 175965723) has the molecular formula C41H49F2N11 and a molecular weight of 733.92 g/mol. Its IUPAC name is N-[5-[[4-[[1-[4-(2,6-dihydro-1H-pyrimidin-3-yl)phenyl]piperidin-3-yl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[5-[[4-[[1-[4-(2,6-dihydro-1H-pyrimidin-3-yl)phenyl]piperidin-3-yl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• PubChem CID: 175965723
• Molecular Formula: C41H49F2N11
• Molecular Weight: 733.92 g/mol
• Exact Mass: 733.41
• IUPAC Name: N-[5-[[4-[[1-[4-(2,6-dihydro-1H-pyrimidin-3-yl)phenyl]piperidin-3-yl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(CC6CCCN(c7ccc(N8C=CCNC8)cc7)C6)CC5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C41H49F2N11/c1-28(2)54-29(3)47-40-35(42)20-32(21-37(40)54)39-36(43)23-46-41(49-39)48-38-12-7-30(22-45-38)24-50-16-18-51(19-17-50)25-31-6-4-14-52(26-31)33-8-10-34(11-9-33)53-15-5-13-44-27-53/h5,7-12,15,20-23,28,31,44H,4,6,13-14,16-19,24-27H2,1-3H3,(H,45,46,48,49)
• InChIKey: VLYQSERFXWCSGY-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 93.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	733.92
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[5-[[4-[[1-[4-(2,6-dihydro-1H-pyrimidin-3-yl)phenyl]piperidin-3-yl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (CID 175965723) is N-[5-[[4-[[1-[4-(2,6-dihydro-1H-pyrimidin-3-yl)phenyl]piperidin-3-yl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

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

The canonical SMILES for N-[5-[[4-[[1-[4-(2,6-dihydro-1H-pyrimidin-3-yl)phenyl]piperidin-3-yl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(CC6CCCN(c7ccc(N8C=CCNC8)cc7)C6)CC5)cn4)ncc3F)cc2n1C(C)C.

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

The InChIKey is VLYQSERFXWCSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49F2N11/c1-28(2)54-29(3)47-40-35(42)20-32(21-37(40)54)39-36(43)23-46-41(49-39)48-38-12-7-30(22-45-38)24-50-16-18-51(19-17-50)25-31-6-4-14-52(26-31)33-8-10-34(11-9-33)53-15-5-13-44-27-53/h5,7-12,15,20-23,28,31,44H,4,6,13-14,16-19,24-27H2,1-3H3,(H,45,46,48,49).

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

N-[5-[[4-[[1-[4-(2,6-dihydro-1H-pyrimidin-3-yl)phenyl]piperidin-3-yl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine has a molecular weight of 733.92 g/mol, XLogP of 6.71, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[[1-[4-(2,6-dihydro-1H-pyrimidin-3-yl)phenyl]piperidin-3-yl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 175965723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).