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

C27H32FN7O4 — CID 11249657

IUPAC2-[4-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide
SMILESCCN(CCO)CCCOc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)c2cc1OC
InChIInChI=1S/C27H32FN7O4/c1-3-34(9-10-36)8-5-11-39-25-14-23-22(13-24(25)38-2)27(30-18-29-23)33-21-15-31-35(16-21)17-26(37)32-20-7-4-6-19(28)12-20/h4,6-7,12-16,18,36H,3,5,8-11,17H2,1-2H3,(H,32,37)(H,29,30,33)
InChIKeyQFNBIMZYKKIEQO-UHFFFAOYSA-N
MW537.60 g/mol
LogP3.44
Rot. Bonds14

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

2-[4-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 11249657) has the molecular formula C27H32FN7O4 and a molecular weight of 537.60 g/mol. Its IUPAC name is 2-[4-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide
PubChem CID11249657
Molecular FormulaC27H32FN7O4
Molecular Weight537.60 g/mol
Exact Mass537.25
IUPAC Name2-[4-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide
SMILESCCN(CCO)CCCOc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)c2cc1OC
InChIInChI=1S/C27H32FN7O4/c1-3-34(9-10-36)8-5-11-39-25-14-23-22(13-24(25)38-2)27(30-18-29-23)33-21-15-31-35(16-21)17-26(37)32-20-7-4-6-19(28)12-20/h4,6-7,12-16,18,36H,3,5,8-11,17H2,1-2H3,(H,32,37)(H,29,30,33)
InChIKeyQFNBIMZYKKIEQO-UHFFFAOYSA-N
XLogP3.44
TPSA126.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.60
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide (CID 11249657) is 2-[4-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide is CCN(CCO)CCCOc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)c2cc1OC.
What is the InChIKey of 2-[4-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide?
The InChIKey is QFNBIMZYKKIEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O4/c1-3-34(9-10-36)8-5-11-39-25-14-23-22(13-24(25)38-2)27(30-18-29-23)33-21-15-31-35(16-21)17-26(37)32-20-7-4-6-19(28)12-20/h4,6-7,12-16,18,36H,3,5,8-11,17H2,1-2H3,(H,32,37)(H,29,30,33).
What are the key properties of 2-[4-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide?
2-[4-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 537.60 g/mol, XLogP of 3.44, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 11249657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).