2-[3-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide;hydrochloride

C22H21Cl2FN6O2 — CID 69291124

IUPAC2-[3-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide;hydrochloride
SMILESCl.O=C(Cn1ccc(Nc2ncnc3cc(OCCCCl)ccc23)n1)Nc1cccc(F)c1
InChIInChI=1S/C22H20ClFN6O2.ClH/c23-8-2-10-32-17-5-6-18-19(12-17)25-14-26-22(18)28-20-7-9-30(29-20)13-21(31)27-16-4-1-3-15(24)11-16;/h1,3-7,9,11-12,14H,2,8,10,13H2,(H,27,31)(H,25,26,28,29);1H
InChIKeyFWYWJZVGJXAERB-UHFFFAOYSA-N
MW491.35 g/mol
LogP4.78
Rot. Bonds9

About 2-[3-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide;hydrochloride

2-[3-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide;hydrochloride (PubChem CID 69291124) has the molecular formula C22H21Cl2FN6O2 and a molecular weight of 491.35 g/mol. Its IUPAC name is 2-[3-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[3-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide;hydrochloride
PubChem CID69291124
Molecular FormulaC22H21Cl2FN6O2
Molecular Weight491.35 g/mol
Exact Mass490.11
IUPAC Name2-[3-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide;hydrochloride
SMILESCl.O=C(Cn1ccc(Nc2ncnc3cc(OCCCCl)ccc23)n1)Nc1cccc(F)c1
InChIInChI=1S/C22H20ClFN6O2.ClH/c23-8-2-10-32-17-5-6-18-19(12-17)25-14-26-22(18)28-20-7-9-30(29-20)13-21(31)27-16-4-1-3-15(24)11-16;/h1,3-7,9,11-12,14H,2,8,10,13H2,(H,27,31)(H,25,26,28,29);1H
InChIKeyFWYWJZVGJXAERB-UHFFFAOYSA-N
XLogP4.78
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.35
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-fluorophenyl)-2-[3-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
CID 69289359
[4-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazol-3-yl] ethyl carbonate
CID 69290977
N-(3-fluorophenyl)-2-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
CID 67261545
2-[4-[[7-(3-chloropropoxy)-6-fluoroquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide
CID 11178946
2-[1-[4-[[1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypentan-3-ylamino]ethyl dihydrogen phosphate
CID 11410698
ethane;2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;propane
CID 143578521
N-(3-fluorophenyl)-2-[3-[[7-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
CID 68662297
N-(3-fluorophenyl)-2-[4-(quinazolin-4-ylamino)pyrazol-1-yl]acetamide
CID 154455652
tris[2-[ethyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl] phosphate
CID 87132733
2-[3-[[7-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide
CID 86566606
N-(3-fluorophenyl)-2-[3-[[7-[3-[(4-hydroxy-2-methylbutan-2-yl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
CID 68663047
[3-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropylamino]-3-methylbutyl] dihydrogen phosphate
CID 10371396

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide;hydrochloride?
The IUPAC name of 2-[3-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide;hydrochloride (CID 69291124) is 2-[3-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[3-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide;hydrochloride?
The canonical SMILES for 2-[3-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide;hydrochloride is Cl.O=C(Cn1ccc(Nc2ncnc3cc(OCCCCl)ccc23)n1)Nc1cccc(F)c1.
What is the InChIKey of 2-[3-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide;hydrochloride?
The InChIKey is FWYWJZVGJXAERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN6O2.ClH/c23-8-2-10-32-17-5-6-18-19(12-17)25-14-26-22(18)28-20-7-9-30(29-20)13-21(31)27-16-4-1-3-15(24)11-16;/h1,3-7,9,11-12,14H,2,8,10,13H2,(H,27,31)(H,25,26,28,29);1H.
What are the key properties of 2-[3-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide;hydrochloride?
2-[3-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide;hydrochloride has a molecular weight of 491.35 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide;hydrochloride is sourced from PubChem (CID 69291124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).