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

C22H19ClF2N6O2 — CID 11178946

IUPAC2-[4-[[7-(3-chloropropoxy)-6-fluoroquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide
SMILESO=C(Cn1cc(Nc2ncnc3cc(OCCCCl)c(F)cc23)cn1)Nc1cccc(F)c1
InChIInChI=1S/C22H19ClF2N6O2/c23-5-2-6-33-20-9-19-17(8-18(20)25)22(27-13-26-19)30-16-10-28-31(11-16)12-21(32)29-15-4-1-3-14(24)7-15/h1,3-4,7-11,13H,2,5-6,12H2,(H,29,32)(H,26,27,30)
InChIKeyXNRPHPZNQPLMQN-UHFFFAOYSA-N
MW472.88 g/mol
LogP4.49
Rot. Bonds9

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

2-[4-[[7-(3-chloropropoxy)-6-fluoroquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 11178946) has the molecular formula C22H19ClF2N6O2 and a molecular weight of 472.88 g/mol. Its IUPAC name is 2-[4-[[7-(3-chloropropoxy)-6-fluoroquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[7-(3-chloropropoxy)-6-fluoroquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide
PubChem CID11178946
Molecular FormulaC22H19ClF2N6O2
Molecular Weight472.88 g/mol
Exact Mass472.12
IUPAC Name2-[4-[[7-(3-chloropropoxy)-6-fluoroquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide
SMILESO=C(Cn1cc(Nc2ncnc3cc(OCCCCl)c(F)cc23)cn1)Nc1cccc(F)c1
InChIInChI=1S/C22H19ClF2N6O2/c23-5-2-6-33-20-9-19-17(8-18(20)25)22(27-13-26-19)30-16-10-28-31(11-16)12-21(32)29-15-4-1-3-14(24)7-15/h1,3-4,7-11,13H,2,5-6,12H2,(H,29,32)(H,26,27,30)
InChIKeyXNRPHPZNQPLMQN-UHFFFAOYSA-N
XLogP4.49
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.88
LogP ≤ 54.49
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-[4-(quinazolin-4-ylamino)pyrazol-1-yl]acetamide
CID 154455652
2-[4-[[7-[3-(cyclopropylmethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide
CID 11785694
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)-2-[4-[[7-methoxy-6-(2-morpholin-4-ylethoxy)quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
CID 67261315
N-(3-fluorophenyl)-2-[4-[[7-[3-[2-hydroxyethyl(2-methylpropyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide
CID 11353566
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-(2-bromoethoxy)-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(2,3-difluorophenyl)acetamide;2-[4-[[7-(2-chloroethoxy)-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(2,3-difluorophenyl)acetamide
CID 87526474
2-[3-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide;hydrochloride
CID 69291124
N-(3-fluorophenyl)-2-[4-[(6-fluoro-7-phenylmethoxyquinazolin-2-yl)amino]pyrazol-1-yl]acetamide;hydrochloride
CID 68639068
N-(3-fluorophenyl)-2-[4-[[7-[[(2S)-1-(2-hydroxyacetyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
CID 68638956
N-(2,3-difluorophenyl)-2-[4-[[7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide
CID 67261689
2-[1-[4-[[1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypentan-3-ylamino]ethyl dihydrogen phosphate
CID 11410698

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7-(3-chloropropoxy)-6-fluoroquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[[7-(3-chloropropoxy)-6-fluoroquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide (CID 11178946) is 2-[4-[[7-(3-chloropropoxy)-6-fluoroquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[[7-(3-chloropropoxy)-6-fluoroquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[[7-(3-chloropropoxy)-6-fluoroquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide is O=C(Cn1cc(Nc2ncnc3cc(OCCCCl)c(F)cc23)cn1)Nc1cccc(F)c1.
What is the InChIKey of 2-[4-[[7-(3-chloropropoxy)-6-fluoroquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide?
The InChIKey is XNRPHPZNQPLMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N6O2/c23-5-2-6-33-20-9-19-17(8-18(20)25)22(27-13-26-19)30-16-10-28-31(11-16)12-21(32)29-15-4-1-3-14(24)7-15/h1,3-4,7-11,13H,2,5-6,12H2,(H,29,32)(H,26,27,30).
What are the key properties of 2-[4-[[7-(3-chloropropoxy)-6-fluoroquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide?
2-[4-[[7-(3-chloropropoxy)-6-fluoroquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 472.88 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[7-(3-chloropropoxy)-6-fluoroquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 11178946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).