N-(3-fluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide

C27H30FN7O3 — CID 25138095

About N-(3-fluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide

N-(3-fluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide (PubChem CID 25138095) has the molecular formula C27H30FN7O3 and a molecular weight of 519.58 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-fluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
• PubChem CID: 25138095
• Molecular Formula: C27H30FN7O3
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.24
• IUPAC Name: N-(3-fluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
• SMILES: O=C(Cn1cc(Nc2ncnc3cc(OCCCN4CCC[C@@H]4CO)ccc23)cn1)Nc1cccc(F)c1
• InChI: InChI=1S/C27H30FN7O3/c28-19-4-1-5-20(12-19)32-26(37)16-35-15-21(14-31-35)33-27-24-8-7-23(13-25(24)29-18-30-27)38-11-3-10-34-9-2-6-22(34)17-36/h1,4-5,7-8,12-15,18,22,36H,2-3,6,9-11,16-17H2,(H,32,37)(H,29,30,33)/t22-/m1/s1
• InChIKey: YWFBQHGACULOLS-JOCHJYFZSA-N
• XLogP: 3.57
• TPSA: 117.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

The IUPAC name of N-(3-fluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide (CID 25138095) is N-(3-fluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

What is the SMILES notation for N-(3-fluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

The canonical SMILES for N-(3-fluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide is O=C(Cn1cc(Nc2ncnc3cc(OCCCN4CCC[C@@H]4CO)ccc23)cn1)Nc1cccc(F)c1.

What is the InChIKey of N-(3-fluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

The InChIKey is YWFBQHGACULOLS-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H30FN7O3/c28-19-4-1-5-20(12-19)32-26(37)16-35-15-21(14-31-35)33-27-24-8-7-23(13-25(24)29-18-30-27)38-11-3-10-34-9-2-6-22(34)17-36/h1,4-5,7-8,12-15,18,22,36H,2-3,6,9-11,16-17H2,(H,32,37)(H,29,30,33)/t22-/m1/s1.

What are the key properties of N-(3-fluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

N-(3-fluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide has a molecular weight of 519.58 g/mol, XLogP of 3.57, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluorophenyl)-2-[4-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 25138095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).