N-(3-fluorophenyl)-2-[4-[(6-fluoro-7-phenylmethoxyquinazolin-2-yl)amino]pyrazol-1-yl]acetamide;hydrochloride

C26H21ClF2N6O2 — CID 68639068

IUPACN-(3-fluorophenyl)-2-[4-[(6-fluoro-7-phenylmethoxyquinazolin-2-yl)amino]pyrazol-1-yl]acetamide;hydrochloride
SMILESCl.O=C(Cn1cc(Nc2ncc3cc(F)c(OCc4ccccc4)cc3n2)cn1)Nc1cccc(F)c1
InChIInChI=1S/C26H20F2N6O2.ClH/c27-19-7-4-8-20(10-19)31-25(35)15-34-14-21(13-30-34)32-26-29-12-18-9-22(28)24(11-23(18)33-26)36-16-17-5-2-1-3-6-17;/h1-14H,15-16H2,(H,31,35)(H,29,32,33);1H
InChIKeyDHFBQOGBSAAPHS-UHFFFAOYSA-N
MW522.94 g/mol
LogP5.49
Rot. Bonds8

About N-(3-fluorophenyl)-2-[4-[(6-fluoro-7-phenylmethoxyquinazolin-2-yl)amino]pyrazol-1-yl]acetamide;hydrochloride

N-(3-fluorophenyl)-2-[4-[(6-fluoro-7-phenylmethoxyquinazolin-2-yl)amino]pyrazol-1-yl]acetamide;hydrochloride (PubChem CID 68639068) has the molecular formula C26H21ClF2N6O2 and a molecular weight of 522.94 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[4-[(6-fluoro-7-phenylmethoxyquinazolin-2-yl)amino]pyrazol-1-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[4-[(6-fluoro-7-phenylmethoxyquinazolin-2-yl)amino]pyrazol-1-yl]acetamide;hydrochloride
PubChem CID68639068
Molecular FormulaC26H21ClF2N6O2
Molecular Weight522.94 g/mol
Exact Mass522.14
IUPAC NameN-(3-fluorophenyl)-2-[4-[(6-fluoro-7-phenylmethoxyquinazolin-2-yl)amino]pyrazol-1-yl]acetamide;hydrochloride
SMILESCl.O=C(Cn1cc(Nc2ncc3cc(F)c(OCc4ccccc4)cc3n2)cn1)Nc1cccc(F)c1
InChIInChI=1S/C26H20F2N6O2.ClH/c27-19-7-4-8-20(10-19)31-25(35)15-34-14-21(13-30-34)32-26-29-12-18-9-22(28)24(11-23(18)33-26)36-16-17-5-2-1-3-6-17;/h1-14H,15-16H2,(H,31,35)(H,29,32,33);1H
InChIKeyDHFBQOGBSAAPHS-UHFFFAOYSA-N
XLogP5.49
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.94
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[[7-(3-chloropropoxy)-6-fluoroquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide
CID 11178946
N-(3-fluorophenyl)-2-[4-(quinazolin-4-ylamino)pyrazol-1-yl]acetamide
CID 154455652
1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502590
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-2-(4-methylpyrazol-1-yl)acetamide
CID 19526559
N-(3-fluorophenyl)-2-[4-[[7-methoxy-6-(2-morpholin-4-ylethoxy)quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
CID 67261315
2-[4-[[7-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(oxolan-3-yl)amino]propoxy]quinazolin-2-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide
CID 91080586
N-(2,3-difluorophenyl)-2-[4-[[7-[2-[(3-hydroxy-2,2-dimethylpropyl)amino]ethoxy]-6-methoxyquinazolin-2-yl]amino]pyrazol-1-yl]acetamide
CID 90774192
2-[4-[[7-[3-(cyclopropylmethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide
CID 11785694
N-(3-fluorophenyl)-5-iodo-4-phenylmethoxypyrimidin-2-amine
CID 90052148
N-(3-fluorophenyl)-2-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
CID 67261545
N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(2-methylpropyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
CID 11444021
N-[(3-fluorophenyl)methyl]-2-[4-[(2-phenylsulfanylacetyl)amino]pyrazol-1-yl]acetamide
CID 126465127

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[4-[(6-fluoro-7-phenylmethoxyquinazolin-2-yl)amino]pyrazol-1-yl]acetamide;hydrochloride?
The IUPAC name of N-(3-fluorophenyl)-2-[4-[(6-fluoro-7-phenylmethoxyquinazolin-2-yl)amino]pyrazol-1-yl]acetamide;hydrochloride (CID 68639068) is N-(3-fluorophenyl)-2-[4-[(6-fluoro-7-phenylmethoxyquinazolin-2-yl)amino]pyrazol-1-yl]acetamide;hydrochloride.
What is the SMILES notation for N-(3-fluorophenyl)-2-[4-[(6-fluoro-7-phenylmethoxyquinazolin-2-yl)amino]pyrazol-1-yl]acetamide;hydrochloride?
The canonical SMILES for N-(3-fluorophenyl)-2-[4-[(6-fluoro-7-phenylmethoxyquinazolin-2-yl)amino]pyrazol-1-yl]acetamide;hydrochloride is Cl.O=C(Cn1cc(Nc2ncc3cc(F)c(OCc4ccccc4)cc3n2)cn1)Nc1cccc(F)c1.
What is the InChIKey of N-(3-fluorophenyl)-2-[4-[(6-fluoro-7-phenylmethoxyquinazolin-2-yl)amino]pyrazol-1-yl]acetamide;hydrochloride?
The InChIKey is DHFBQOGBSAAPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N6O2.ClH/c27-19-7-4-8-20(10-19)31-25(35)15-34-14-21(13-30-34)32-26-29-12-18-9-22(28)24(11-23(18)33-26)36-16-17-5-2-1-3-6-17;/h1-14H,15-16H2,(H,31,35)(H,29,32,33);1H.
What are the key properties of N-(3-fluorophenyl)-2-[4-[(6-fluoro-7-phenylmethoxyquinazolin-2-yl)amino]pyrazol-1-yl]acetamide;hydrochloride?
N-(3-fluorophenyl)-2-[4-[(6-fluoro-7-phenylmethoxyquinazolin-2-yl)amino]pyrazol-1-yl]acetamide;hydrochloride has a molecular weight of 522.94 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[4-[(6-fluoro-7-phenylmethoxyquinazolin-2-yl)amino]pyrazol-1-yl]acetamide;hydrochloride is sourced from PubChem (CID 68639068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).