2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide

C21H19FN6O3 — CID 57391179

IUPAC2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide
SMILESCOc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)c2cc1OC
InChIInChI=1S/C21H19FN6O3/c1-30-18-7-16-17(8-19(18)31-2)23-12-24-21(16)27-15-9-25-28(10-15)11-20(29)26-14-5-3-4-13(22)6-14/h3-10,12H,11H2,1-2H3,(H,26,29)(H,23,24,27)
InChIKeyNGBFROQDGZCMCE-UHFFFAOYSA-N
MW422.42 g/mol
LogP3.36
Rot. Bonds7

About 2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide

2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 57391179) has the molecular formula C21H19FN6O3 and a molecular weight of 422.42 g/mol. Its IUPAC name is 2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide
PubChem CID57391179
Molecular FormulaC21H19FN6O3
Molecular Weight422.42 g/mol
Exact Mass422.15
IUPAC Name2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide
SMILESCOc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)c2cc1OC
InChIInChI=1S/C21H19FN6O3/c1-30-18-7-16-17(8-19(18)31-2)23-12-24-21(16)27-15-9-25-28(10-15)11-20(29)26-14-5-3-4-13(22)6-14/h3-10,12H,11H2,1-2H3,(H,26,29)(H,23,24,27)
InChIKeyNGBFROQDGZCMCE-UHFFFAOYSA-N
XLogP3.36
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide (CID 57391179) is 2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide is COc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)c2cc1OC.
What is the InChIKey of 2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide?
The InChIKey is NGBFROQDGZCMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O3/c1-30-18-7-16-17(8-19(18)31-2)23-12-24-21(16)27-15-9-25-28(10-15)11-20(29)26-14-5-3-4-13(22)6-14/h3-10,12H,11H2,1-2H3,(H,26,29)(H,23,24,27).
What are the key properties of 2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide?
2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 422.42 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 57391179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).