2-[3-[6-fluoro-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide

C22H21FN6O2 — CID 151368304

IUPAC2-[3-[6-fluoro-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1cccc(-c2nc(Nc3cn[nH]c3)c3cc(F)ccc3n2)c1
InChIInChI=1S/C22H21FN6O2/c1-13(2)26-20(30)12-31-17-5-3-4-14(8-17)21-28-19-7-6-15(23)9-18(19)22(29-21)27-16-10-24-25-11-16/h3-11,13H,12H2,1-2H3,(H,24,25)(H,26,30)(H,27,28,29)
InChIKeyOPWWVTQABOHITP-UHFFFAOYSA-N
MW420.45 g/mol
LogP3.81
Rot. Bonds7

About 2-[3-[6-fluoro-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide

2-[3-[6-fluoro-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide (PubChem CID 151368304) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is 2-[3-[6-fluoro-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-[6-fluoro-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide
PubChem CID151368304
Molecular FormulaC22H21FN6O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC Name2-[3-[6-fluoro-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1cccc(-c2nc(Nc3cn[nH]c3)c3cc(F)ccc3n2)c1
InChIInChI=1S/C22H21FN6O2/c1-13(2)26-20(30)12-31-17-5-3-4-14(8-17)21-28-19-7-6-15(23)9-18(19)22(29-21)27-16-10-24-25-11-16/h3-11,13H,12H2,1-2H3,(H,24,25)(H,26,30)(H,27,28,29)
InChIKeyOPWWVTQABOHITP-UHFFFAOYSA-N
XLogP3.81
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopentyl-2-[3-[6-propan-2-yloxy-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide
CID 150547270
2-[3-[4-[(6-amino-3-pyridinyl)amino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 152605303
N-tert-butyl-2-[3-[4-(1H-pyrazol-4-ylamino)-6-(2,2,2-trifluoroethoxy)quinazolin-2-yl]phenoxy]acetamide
CID 151931595
2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 11950170
N-[(2R)-butan-2-yl]-2-[3-[6-methoxy-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]acetamide
CID 142464785
N-[(2S)-butan-2-yl]-2-[3-[6-(2-fluoroethoxy)-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]acetamide
CID 142464805
N-propan-2-yl-2-[3-[6-(1H-pyrazol-4-yl)quinazolin-2-yl]phenoxy]acetamide
CID 66826298
N-tert-butyl-2-[3-[7-fluoro-6-methoxy-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide
CID 151257628
N-tert-butyl-2-[3-[6-cyclopentyloxy-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 175821716
N-cyclobutyl-2-[3-[6-methyl-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]acetamide
CID 159077163
N-tert-butyl-2-[3-[6-ethoxy-5-fluoro-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide
CID 150912998
2-[3-[6-ethoxy-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]-N-propylacetamide
CID 146345847

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-fluoro-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide?
The IUPAC name of 2-[3-[6-fluoro-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide (CID 151368304) is 2-[3-[6-fluoro-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[3-[6-fluoro-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[3-[6-fluoro-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide is CC(C)NC(=O)COc1cccc(-c2nc(Nc3cn[nH]c3)c3cc(F)ccc3n2)c1.
What is the InChIKey of 2-[3-[6-fluoro-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide?
The InChIKey is OPWWVTQABOHITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2/c1-13(2)26-20(30)12-31-17-5-3-4-14(8-17)21-28-19-7-6-15(23)9-18(19)22(29-21)27-16-10-24-25-11-16/h3-11,13H,12H2,1-2H3,(H,24,25)(H,26,30)(H,27,28,29).
What are the key properties of 2-[3-[6-fluoro-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide?
2-[3-[6-fluoro-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide has a molecular weight of 420.45 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-fluoro-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 151368304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).