N-(2,3-difluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(prop-2-ynyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide

C27H27F2N7O3 — CID 87329094

About N-(2,3-difluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(prop-2-ynyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide

N-(2,3-difluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(prop-2-ynyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide (PubChem CID 87329094) has the molecular formula C27H27F2N7O3 and a molecular weight of 535.56 g/mol. Its IUPAC name is N-(2,3-difluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(prop-2-ynyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-difluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(prop-2-ynyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
• PubChem CID: 87329094
• Molecular Formula: C27H27F2N7O3
• Molecular Weight: 535.56 g/mol
• Exact Mass: 535.21
• IUPAC Name: N-(2,3-difluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(prop-2-ynyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
• SMILES: C#CCN(C)CCCOc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)c2cc1OC
• InChI: InChI=1S/C27H27F2N7O3/c1-4-9-35(2)10-6-11-39-24-13-22-19(12-23(24)38-3)27(31-17-30-22)33-18-14-32-36(15-18)16-25(37)34-21-8-5-7-20(28)26(21)29/h1,5,7-8,12-15,17H,6,9-11,16H2,2-3H3,(H,34,37)(H,30,31,33)
• InChIKey: IKAKZGILUWXZHG-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 106.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.56
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,3-difluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(prop-2-ynyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

The IUPAC name of N-(2,3-difluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(prop-2-ynyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide (CID 87329094) is N-(2,3-difluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(prop-2-ynyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

What is the SMILES notation for N-(2,3-difluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(prop-2-ynyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

The canonical SMILES for N-(2,3-difluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(prop-2-ynyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide is C#CCN(C)CCCOc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)c2cc1OC.

What is the InChIKey of N-(2,3-difluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(prop-2-ynyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

The InChIKey is IKAKZGILUWXZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N7O3/c1-4-9-35(2)10-6-11-39-24-13-22-19(12-23(24)38-3)27(31-17-30-22)33-18-14-32-36(15-18)16-25(37)34-21-8-5-7-20(28)26(21)29/h1,5,7-8,12-15,17H,6,9-11,16H2,2-3H3,(H,34,37)(H,30,31,33).

What are the key properties of N-(2,3-difluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(prop-2-ynyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

N-(2,3-difluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(prop-2-ynyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide has a molecular weight of 535.56 g/mol, XLogP of 3.83, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-difluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(prop-2-ynyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 87329094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).