2-[4-[[7-[3-(cyclopropylmethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide

C27H30FN7O3 — CID 11785694

About 2-[4-[[7-[3-(cyclopropylmethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide

2-[4-[[7-[3-(cyclopropylmethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 11785694) has the molecular formula C27H30FN7O3 and a molecular weight of 519.58 g/mol. Its IUPAC name is 2-[4-[[7-[3-(cyclopropylmethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[7-[3-(cyclopropylmethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide
• PubChem CID: 11785694
• Molecular Formula: C27H30FN7O3
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.24
• IUPAC Name: 2-[4-[[7-[3-(cyclopropylmethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide
• SMILES: COc1cc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)ncnc2cc1OCCCNCC1CC1
• InChI: InChI=1S/C27H30FN7O3/c1-37-24-11-22-23(12-25(24)38-9-3-8-29-13-18-6-7-18)30-17-31-27(22)34-21-14-32-35(15-21)16-26(36)33-20-5-2-4-19(28)10-20/h2,4-5,10-12,14-15,17-18,29H,3,6-9,13,16H2,1H3,(H,33,36)(H,30,31,34)
• InChIKey: MQUAARDPYYBPKL-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 115.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	4.12
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 2-[4-[[7-[3-(cyclopropylmethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[[7-[3-(cyclopropylmethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide (CID 11785694) is 2-[4-[[7-[3-(cyclopropylmethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide.

What is the SMILES notation for 2-[4-[[7-[3-(cyclopropylmethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide?

The canonical SMILES for 2-[4-[[7-[3-(cyclopropylmethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide is COc1cc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)ncnc2cc1OCCCNCC1CC1.

What is the InChIKey of 2-[4-[[7-[3-(cyclopropylmethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide?

The InChIKey is MQUAARDPYYBPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O3/c1-37-24-11-22-23(12-25(24)38-9-3-8-29-13-18-6-7-18)30-17-31-27(22)34-21-14-32-35(15-21)16-26(36)33-20-5-2-4-19(28)10-20/h2,4-5,10-12,14-15,17-18,29H,3,6-9,13,16H2,1H3,(H,33,36)(H,30,31,34).

What are the key properties of 2-[4-[[7-[3-(cyclopropylmethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide?

2-[4-[[7-[3-(cyclopropylmethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 519.58 g/mol, XLogP of 4.12, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[7-[3-(cyclopropylmethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 11785694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).