2-(5-ethynyl-2-fluorophenyl)-5-methoxy-N-[5-[6-[[2-methoxyethyl(methyl)amino]methyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine

C28H27FN8O2 — CID 170620060

About 2-(5-ethynyl-2-fluorophenyl)-5-methoxy-N-[5-[6-[[2-methoxyethyl(methyl)amino]methyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine

2-(5-ethynyl-2-fluorophenyl)-5-methoxy-N-[5-[6-[[2-methoxyethyl(methyl)amino]methyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine (PubChem CID 170620060) has the molecular formula C28H27FN8O2 and a molecular weight of 526.58 g/mol. Its IUPAC name is 2-(5-ethynyl-2-fluorophenyl)-5-methoxy-N-[5-[6-[[2-methoxyethyl(methyl)amino]methyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-(5-ethynyl-2-fluorophenyl)-5-methoxy-N-[5-[6-[[2-methoxyethyl(methyl)amino]methyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine
• PubChem CID: 170620060
• Molecular Formula: C28H27FN8O2
• Molecular Weight: 526.58 g/mol
• Exact Mass: 526.22
• IUPAC Name: 2-(5-ethynyl-2-fluorophenyl)-5-methoxy-N-[5-[6-[[2-methoxyethyl(methyl)amino]methyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine
• SMILES: C#Cc1ccc(F)c(-c2ncc(OC)c(Nc3cn[nH]c3-c3nc4ccc(CN(C)CCOC)cc4[nH]3)n2)c1
• InChI: InChI=1S/C28H27FN8O2/c1-5-17-6-8-20(29)19(12-17)26-30-15-24(39-4)27(35-26)34-23-14-31-36-25(23)28-32-21-9-7-18(13-22(21)33-28)16-37(2)10-11-38-3/h1,6-9,12-15H,10-11,16H2,2-4H3,(H,31,36)(H,32,33)(H,30,34,35)
• InChIKey: QTQXQXXABBMOCG-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 116.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.58
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethynyl-2-fluorophenyl)-5-methoxy-N-[5-[6-[[2-methoxyethyl(methyl)amino]methyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine?

The IUPAC name of 2-(5-ethynyl-2-fluorophenyl)-5-methoxy-N-[5-[6-[[2-methoxyethyl(methyl)amino]methyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine (CID 170620060) is 2-(5-ethynyl-2-fluorophenyl)-5-methoxy-N-[5-[6-[[2-methoxyethyl(methyl)amino]methyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine.

What is the SMILES notation for 2-(5-ethynyl-2-fluorophenyl)-5-methoxy-N-[5-[6-[[2-methoxyethyl(methyl)amino]methyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine?

The canonical SMILES for 2-(5-ethynyl-2-fluorophenyl)-5-methoxy-N-[5-[6-[[2-methoxyethyl(methyl)amino]methyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine is C#Cc1ccc(F)c(-c2ncc(OC)c(Nc3cn[nH]c3-c3nc4ccc(CN(C)CCOC)cc4[nH]3)n2)c1.

What is the InChIKey of 2-(5-ethynyl-2-fluorophenyl)-5-methoxy-N-[5-[6-[[2-methoxyethyl(methyl)amino]methyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine?

The InChIKey is QTQXQXXABBMOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN8O2/c1-5-17-6-8-20(29)19(12-17)26-30-15-24(39-4)27(35-26)34-23-14-31-36-25(23)28-32-21-9-7-18(13-22(21)33-28)16-37(2)10-11-38-3/h1,6-9,12-15H,10-11,16H2,2-4H3,(H,31,36)(H,32,33)(H,30,34,35).

What are the key properties of 2-(5-ethynyl-2-fluorophenyl)-5-methoxy-N-[5-[6-[[2-methoxyethyl(methyl)amino]methyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine?

2-(5-ethynyl-2-fluorophenyl)-5-methoxy-N-[5-[6-[[2-methoxyethyl(methyl)amino]methyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine has a molecular weight of 526.58 g/mol, XLogP of 4.36, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-ethynyl-2-fluorophenyl)-5-methoxy-N-[5-[6-[[2-methoxyethyl(methyl)amino]methyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine is sourced from PubChem (CID 170620060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).