(E)-4-(dimethylamino)-N-[4-[2-fluoro-4-(1H-pyrazol-5-yloxy)anilino]-7-methoxyquinazolin-6-yl]but-2-enamide

C24H24FN7O3 — CID 146295067

IUPAC(E)-4-(dimethylamino)-N-[4-[2-fluoro-4-(1H-pyrazol-5-yloxy)anilino]-7-methoxyquinazolin-6-yl]but-2-enamide
SMILESCOc1cc2ncnc(Nc3ccc(Oc4ccn[nH]4)cc3F)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C24H24FN7O3/c1-32(2)10-4-5-22(33)29-20-12-16-19(13-21(20)34-3)26-14-27-24(16)30-18-7-6-15(11-17(18)25)35-23-8-9-28-31-23/h4-9,11-14H,10H2,1-3H3,(H,28,31)(H,29,33)(H,26,27,30)/b5-4+
InChIKeyMHHIDDXQVQKSTI-SNAWJCMRSA-N
MW477.50 g/mol
LogP4.09
Rot. Bonds9

About (E)-4-(dimethylamino)-N-[4-[2-fluoro-4-(1H-pyrazol-5-yloxy)anilino]-7-methoxyquinazolin-6-yl]but-2-enamide

(E)-4-(dimethylamino)-N-[4-[2-fluoro-4-(1H-pyrazol-5-yloxy)anilino]-7-methoxyquinazolin-6-yl]but-2-enamide (PubChem CID 146295067) has the molecular formula C24H24FN7O3 and a molecular weight of 477.50 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[4-[2-fluoro-4-(1H-pyrazol-5-yloxy)anilino]-7-methoxyquinazolin-6-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[4-[2-fluoro-4-(1H-pyrazol-5-yloxy)anilino]-7-methoxyquinazolin-6-yl]but-2-enamide
PubChem CID146295067
Molecular FormulaC24H24FN7O3
Molecular Weight477.50 g/mol
Exact Mass477.19
IUPAC Name(E)-4-(dimethylamino)-N-[4-[2-fluoro-4-(1H-pyrazol-5-yloxy)anilino]-7-methoxyquinazolin-6-yl]but-2-enamide
SMILESCOc1cc2ncnc(Nc3ccc(Oc4ccn[nH]4)cc3F)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C24H24FN7O3/c1-32(2)10-4-5-22(33)29-20-12-16-19(13-21(20)34-3)26-14-27-24(16)30-18-7-6-15(11-17(18)25)35-23-8-9-28-31-23/h4-9,11-14H,10H2,1-3H3,(H,28,31)(H,29,33)(H,26,27,30)/b5-4+
InChIKeyMHHIDDXQVQKSTI-SNAWJCMRSA-N
XLogP4.09
TPSA117.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-[3-chloro-4-[[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-methoxyquinazolin-4-yl]amino]phenoxy]-4-fluoropyrazol-1-yl] acetate
CID 146291932
(E)-4-(dimethylamino)-N-[4-[2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]but-2-enamide
CID 168968381
4-(dimethylamino)-N-[4-[2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]but-2-enamide
CID 175911406
(E)-4-(dimethylamino)-N-[7-ethoxy-4-[4-(4-fluorophenoxy)anilino]quinazolin-6-yl]but-2-enamide
CID 177208886
(E)-4-(dimethylamino)-N-[7-ethoxy-4-[4-(4-fluorophenoxy)anilino]quinazolin-6-yl]but-2-enamide;hydrate
CID 177208885
(E)-N-[4-[5-chloro-4-(2,3-difluorophenoxy)-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 168968454
1-[4-[4-[2-fluoro-4-(1H-pyrazol-5-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-ol
CID 146713580
N-[4-(4-bromo-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide
CID 71244667
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-cyclopropylpropoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 23159418
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(2S)-1-methoxypropan-2-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 118900306
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(1-methoxypropan-2-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 129239937
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 130205525

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[4-[2-fluoro-4-(1H-pyrazol-5-yloxy)anilino]-7-methoxyquinazolin-6-yl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[4-[2-fluoro-4-(1H-pyrazol-5-yloxy)anilino]-7-methoxyquinazolin-6-yl]but-2-enamide (CID 146295067) is (E)-4-(dimethylamino)-N-[4-[2-fluoro-4-(1H-pyrazol-5-yloxy)anilino]-7-methoxyquinazolin-6-yl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[4-[2-fluoro-4-(1H-pyrazol-5-yloxy)anilino]-7-methoxyquinazolin-6-yl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[4-[2-fluoro-4-(1H-pyrazol-5-yloxy)anilino]-7-methoxyquinazolin-6-yl]but-2-enamide is COc1cc2ncnc(Nc3ccc(Oc4ccn[nH]4)cc3F)c2cc1NC(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-4-(dimethylamino)-N-[4-[2-fluoro-4-(1H-pyrazol-5-yloxy)anilino]-7-methoxyquinazolin-6-yl]but-2-enamide?
The InChIKey is MHHIDDXQVQKSTI-SNAWJCMRSA-N. The full InChI is InChI=1S/C24H24FN7O3/c1-32(2)10-4-5-22(33)29-20-12-16-19(13-21(20)34-3)26-14-27-24(16)30-18-7-6-15(11-17(18)25)35-23-8-9-28-31-23/h4-9,11-14H,10H2,1-3H3,(H,28,31)(H,29,33)(H,26,27,30)/b5-4+.
What are the key properties of (E)-4-(dimethylamino)-N-[4-[2-fluoro-4-(1H-pyrazol-5-yloxy)anilino]-7-methoxyquinazolin-6-yl]but-2-enamide?
(E)-4-(dimethylamino)-N-[4-[2-fluoro-4-(1H-pyrazol-5-yloxy)anilino]-7-methoxyquinazolin-6-yl]but-2-enamide has a molecular weight of 477.50 g/mol, XLogP of 4.09, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[4-[2-fluoro-4-(1H-pyrazol-5-yloxy)anilino]-7-methoxyquinazolin-6-yl]but-2-enamide is sourced from PubChem (CID 146295067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).