2-[6-[5-[[2-(2,6-difluorophenyl)-6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]hex-1-ynyl]-2-pyridinyl]-6-N-(3-fluorophenyl)-4-N-propan-2-ylpyrimidine-4,6-diamine

C41H38F3N9O2S — CID 123826934

About 2-[6-[5-[[2-(2,6-difluorophenyl)-6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]hex-1-ynyl]-2-pyridinyl]-6-N-(3-fluorophenyl)-4-N-propan-2-ylpyrimidine-4,6-diamine

2-[6-[5-[[2-(2,6-difluorophenyl)-6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]hex-1-ynyl]-2-pyridinyl]-6-N-(3-fluorophenyl)-4-N-propan-2-ylpyrimidine-4,6-diamine (PubChem CID 123826934) has the molecular formula C41H38F3N9O2S and a molecular weight of 777.88 g/mol. Its IUPAC name is 2-[6-[5-[[2-(2,6-difluorophenyl)-6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]hex-1-ynyl]-2-pyridinyl]-6-N-(3-fluorophenyl)-4-N-propan-2-ylpyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 2-[6-[5-[[2-(2,6-difluorophenyl)-6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]hex-1-ynyl]-2-pyridinyl]-6-N-(3-fluorophenyl)-4-N-propan-2-ylpyrimidine-4,6-diamine
• PubChem CID: 123826934
• Molecular Formula: C41H38F3N9O2S
• Molecular Weight: 777.88 g/mol
• Exact Mass: 777.28
• IUPAC Name: 2-[6-[5-[[2-(2,6-difluorophenyl)-6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]hex-1-ynyl]-2-pyridinyl]-6-N-(3-fluorophenyl)-4-N-propan-2-ylpyrimidine-4,6-diamine
• SMILES: CC(C)Nc1cc(Nc2cccc(F)c2)nc(-c2cccc(C#CCCC(C)Nc3cc(Nc4cccc(S(C)(=O)=O)c4)nc(-c4c(F)cccc4F)n3)n2)n1
• InChI: InChI=1S/C41H38F3N9O2S/c1-25(2)45-35-23-37(48-29-15-7-12-27(42)21-29)51-40(50-35)34-20-9-14-28(47-34)13-6-5-11-26(3)46-36-24-38(49-30-16-8-17-31(22-30)56(4,54)55)53-41(52-36)39-32(43)18-10-19-33(39)44/h7-10,12,14-26H,5,11H2,1-4H3,(H2,45,48,50,51)(H2,46,49,52,53)
• InChIKey: XCHCAXFQYOAYMS-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 146.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.88
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-[[2-(2,6-difluorophenyl)-6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]hex-1-ynyl]-2-pyridinyl]-6-N-(3-fluorophenyl)-4-N-propan-2-ylpyrimidine-4,6-diamine?

The IUPAC name of 2-[6-[5-[[2-(2,6-difluorophenyl)-6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]hex-1-ynyl]-2-pyridinyl]-6-N-(3-fluorophenyl)-4-N-propan-2-ylpyrimidine-4,6-diamine (CID 123826934) is 2-[6-[5-[[2-(2,6-difluorophenyl)-6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]hex-1-ynyl]-2-pyridinyl]-6-N-(3-fluorophenyl)-4-N-propan-2-ylpyrimidine-4,6-diamine.

What is the SMILES notation for 2-[6-[5-[[2-(2,6-difluorophenyl)-6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]hex-1-ynyl]-2-pyridinyl]-6-N-(3-fluorophenyl)-4-N-propan-2-ylpyrimidine-4,6-diamine?

The canonical SMILES for 2-[6-[5-[[2-(2,6-difluorophenyl)-6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]hex-1-ynyl]-2-pyridinyl]-6-N-(3-fluorophenyl)-4-N-propan-2-ylpyrimidine-4,6-diamine is CC(C)Nc1cc(Nc2cccc(F)c2)nc(-c2cccc(C#CCCC(C)Nc3cc(Nc4cccc(S(C)(=O)=O)c4)nc(-c4c(F)cccc4F)n3)n2)n1.

What is the InChIKey of 2-[6-[5-[[2-(2,6-difluorophenyl)-6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]hex-1-ynyl]-2-pyridinyl]-6-N-(3-fluorophenyl)-4-N-propan-2-ylpyrimidine-4,6-diamine?

The InChIKey is XCHCAXFQYOAYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38F3N9O2S/c1-25(2)45-35-23-37(48-29-15-7-12-27(42)21-29)51-40(50-35)34-20-9-14-28(47-34)13-6-5-11-26(3)46-36-24-38(49-30-16-8-17-31(22-30)56(4,54)55)53-41(52-36)39-32(43)18-10-19-33(39)44/h7-10,12,14-26H,5,11H2,1-4H3,(H2,45,48,50,51)(H2,46,49,52,53).

What are the key properties of 2-[6-[5-[[2-(2,6-difluorophenyl)-6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]hex-1-ynyl]-2-pyridinyl]-6-N-(3-fluorophenyl)-4-N-propan-2-ylpyrimidine-4,6-diamine?

2-[6-[5-[[2-(2,6-difluorophenyl)-6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]hex-1-ynyl]-2-pyridinyl]-6-N-(3-fluorophenyl)-4-N-propan-2-ylpyrimidine-4,6-diamine has a molecular weight of 777.88 g/mol, XLogP of 8.76, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[5-[[2-(2,6-difluorophenyl)-6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]hex-1-ynyl]-2-pyridinyl]-6-N-(3-fluorophenyl)-4-N-propan-2-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 123826934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).