N-(3-fluorophenyl)-2-[4-[[7-[[(2S)-1-(2-hydroxyacetyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide

C26H26FN7O4 — CID 68638956

IUPACN-(3-fluorophenyl)-2-[4-[[7-[[(2S)-1-(2-hydroxyacetyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
SMILESO=C(Cn1cc(Nc2ncnc3cc(OC[C@@H]4CCCN4C(=O)CO)ccc23)cn1)Nc1cccc(F)c1
InChIInChI=1S/C26H26FN7O4/c27-17-3-1-4-18(9-17)31-24(36)13-33-12-19(11-30-33)32-26-22-7-6-21(10-23(22)28-16-29-26)38-15-20-5-2-8-34(20)25(37)14-35/h1,3-4,6-7,9-12,16,20,35H,2,5,8,13-15H2,(H,31,36)(H,28,29,32)/t20-/m0/s1
InChIKeyRGBHHJWTZDXSDL-FQEVSTJZSA-N
MW519.54 g/mol
LogP2.71
Rot. Bonds9

About N-(3-fluorophenyl)-2-[4-[[7-[[(2S)-1-(2-hydroxyacetyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide

N-(3-fluorophenyl)-2-[4-[[7-[[(2S)-1-(2-hydroxyacetyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide (PubChem CID 68638956) has the molecular formula C26H26FN7O4 and a molecular weight of 519.54 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[4-[[7-[[(2S)-1-(2-hydroxyacetyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[4-[[7-[[(2S)-1-(2-hydroxyacetyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
PubChem CID68638956
Molecular FormulaC26H26FN7O4
Molecular Weight519.54 g/mol
Exact Mass519.20
IUPAC NameN-(3-fluorophenyl)-2-[4-[[7-[[(2S)-1-(2-hydroxyacetyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
SMILESO=C(Cn1cc(Nc2ncnc3cc(OC[C@@H]4CCCN4C(=O)CO)ccc23)cn1)Nc1cccc(F)c1
InChIInChI=1S/C26H26FN7O4/c27-17-3-1-4-18(9-17)31-24(36)13-33-12-19(11-30-33)32-26-22-7-6-21(10-23(22)28-16-29-26)38-15-20-5-2-8-34(20)25(37)14-35/h1,3-4,6-7,9-12,16,20,35H,2,5,8,13-15H2,(H,31,36)(H,28,29,32)/t20-/m0/s1
InChIKeyRGBHHJWTZDXSDL-FQEVSTJZSA-N
XLogP2.71
TPSA134.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.54
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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-(quinazolin-4-ylamino)pyrazol-1-yl]acetamide
CID 154455652
2-[1-[4-[[1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypentan-3-ylamino]ethyl dihydrogen phosphate
CID 11410698
2-[4-[[7-(3-chloropropoxy)-6-fluoroquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide
CID 11178946
2-[4-[[7-[3-(cyclopropylmethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide
CID 11785694
N-(2,3-difluorophenyl)-2-[4-[[7-[2-[(3S)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]ethoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
CID 67260018
N-(2,3-difluorophenyl)-2-[4-[[5-[[(2R)-1-[2-(dimethylamino)acetyl]pyrrolidin-2-yl]methoxy]-7-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide
CID 67260343
N-(3-fluorophenyl)-2-[4-[[7-methoxy-6-(2-morpholin-4-ylethoxy)quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
CID 67261315
2-[[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-ethoxyquinazolin-5-yl]oxymethyl]pyrrolidine-1-carboxylic acid
CID 69124707
2-[3-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide;hydrochloride
CID 69291124
N-(2,3-difluorophenyl)-2-[4-[[7-[3-(1,2-dihydroxypropylamino)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
CID 91592583
N-(3-fluorophenyl)-2-[4-[[7-[3-[2-hydroxyethyl(2-methylpropyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide
CID 11353566

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[4-[[7-[[(2S)-1-(2-hydroxyacetyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[4-[[7-[[(2S)-1-(2-hydroxyacetyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide (CID 68638956) is N-(3-fluorophenyl)-2-[4-[[7-[[(2S)-1-(2-hydroxyacetyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[4-[[7-[[(2S)-1-(2-hydroxyacetyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[4-[[7-[[(2S)-1-(2-hydroxyacetyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide is O=C(Cn1cc(Nc2ncnc3cc(OC[C@@H]4CCCN4C(=O)CO)ccc23)cn1)Nc1cccc(F)c1.
What is the InChIKey of N-(3-fluorophenyl)-2-[4-[[7-[[(2S)-1-(2-hydroxyacetyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?
The InChIKey is RGBHHJWTZDXSDL-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H26FN7O4/c27-17-3-1-4-18(9-17)31-24(36)13-33-12-19(11-30-33)32-26-22-7-6-21(10-23(22)28-16-29-26)38-15-20-5-2-8-34(20)25(37)14-35/h1,3-4,6-7,9-12,16,20,35H,2,5,8,13-15H2,(H,31,36)(H,28,29,32)/t20-/m0/s1.
What are the key properties of N-(3-fluorophenyl)-2-[4-[[7-[[(2S)-1-(2-hydroxyacetyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?
N-(3-fluorophenyl)-2-[4-[[7-[[(2S)-1-(2-hydroxyacetyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide has a molecular weight of 519.54 g/mol, XLogP of 2.71, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[4-[[7-[[(2S)-1-(2-hydroxyacetyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 68638956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).