(E)-N'-[4-(3-chloro-4-fluoroanilino)-7-fluoroquinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide

C23H23ClF2N6O2 — CID 18176115

IUPAC(E)-N'-[4-(3-chloro-4-fluoroanilino)-7-fluoroquinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide
SMILESCN(C)CCCNC(=O)/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1F
InChIInChI=1S/C23H23ClF2N6O2/c1-32(2)9-3-8-27-21(33)6-7-22(34)31-20-11-15-19(12-18(20)26)28-13-29-23(15)30-14-4-5-17(25)16(24)10-14/h4-7,10-13H,3,8-9H2,1-2H3,(H,27,33)(H,31,34)(H,28,29,30)/b7-6+
InChIKeyNGWKTSYFXLGLPT-VOTSOKGWSA-N
MW488.93 g/mol
LogP3.87
Rot. Bonds9

About (E)-N'-[4-(3-chloro-4-fluoroanilino)-7-fluoroquinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide

(E)-N'-[4-(3-chloro-4-fluoroanilino)-7-fluoroquinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide (PubChem CID 18176115) has the molecular formula C23H23ClF2N6O2 and a molecular weight of 488.93 g/mol. Its IUPAC name is (E)-N'-[4-(3-chloro-4-fluoroanilino)-7-fluoroquinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide.

Molecular Properties

Compound Name(E)-N'-[4-(3-chloro-4-fluoroanilino)-7-fluoroquinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide
PubChem CID18176115
Molecular FormulaC23H23ClF2N6O2
Molecular Weight488.93 g/mol
Exact Mass488.15
IUPAC Name(E)-N'-[4-(3-chloro-4-fluoroanilino)-7-fluoroquinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide
SMILESCN(C)CCCNC(=O)/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1F
InChIInChI=1S/C23H23ClF2N6O2/c1-32(2)9-3-8-27-21(33)6-7-22(34)31-20-11-15-19(12-18(20)26)28-13-29-23(15)30-14-4-5-17(25)16(24)10-14/h4-7,10-13H,3,8-9H2,1-2H3,(H,27,33)(H,31,34)(H,28,29,30)/b7-6+
InChIKeyNGWKTSYFXLGLPT-VOTSOKGWSA-N
XLogP3.87
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.93
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-N'-[4-(3-chloro-4-fluoroanilino)-7-fluoroquinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide with MolForge

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Launch Full Analysis

Related Compounds

N'-[4-[3-chloro-4-(pyridin-4-ylmethoxy)anilino]quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide
CID 54043765
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[4-hydroxybutyl(methyl)amino]but-2-enamide
CID 148753517
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(dipropylamino)but-2-enamide;ethane
CID 142934033
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 130205525
4-amino-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 141288413
(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)thieno[2,3-d]pyrimidin-6-yl]-4-[3-(dimethylamino)propylamino]but-2-enamide
CID 90655161
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(2,2,2-trifluoroethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 118900255
(E)-N-[4-(3-chloro-4-fluoroanilino)-5-methylquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 156889672
N'-[4-[3-chloro-4-(1,3-thiazole-2-carbonyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide
CID 54342926

Frequently Asked Questions

What is the IUPAC name of (E)-N'-[4-(3-chloro-4-fluoroanilino)-7-fluoroquinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide?
The IUPAC name of (E)-N'-[4-(3-chloro-4-fluoroanilino)-7-fluoroquinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide (CID 18176115) is (E)-N'-[4-(3-chloro-4-fluoroanilino)-7-fluoroquinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide.
What is the SMILES notation for (E)-N'-[4-(3-chloro-4-fluoroanilino)-7-fluoroquinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide?
The canonical SMILES for (E)-N'-[4-(3-chloro-4-fluoroanilino)-7-fluoroquinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide is CN(C)CCCNC(=O)/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1F.
What is the InChIKey of (E)-N'-[4-(3-chloro-4-fluoroanilino)-7-fluoroquinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide?
The InChIKey is NGWKTSYFXLGLPT-VOTSOKGWSA-N. The full InChI is InChI=1S/C23H23ClF2N6O2/c1-32(2)9-3-8-27-21(33)6-7-22(34)31-20-11-15-19(12-18(20)26)28-13-29-23(15)30-14-4-5-17(25)16(24)10-14/h4-7,10-13H,3,8-9H2,1-2H3,(H,27,33)(H,31,34)(H,28,29,30)/b7-6+.
What are the key properties of (E)-N'-[4-(3-chloro-4-fluoroanilino)-7-fluoroquinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide?
(E)-N'-[4-(3-chloro-4-fluoroanilino)-7-fluoroquinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide has a molecular weight of 488.93 g/mol, XLogP of 3.87, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-[4-(3-chloro-4-fluoroanilino)-7-fluoroquinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide is sourced from PubChem (CID 18176115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).