(E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(dipropylamino)but-2-enamide;ethane

C28H37ClFN5O2 — CID 142934033

IUPAC(E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(dipropylamino)but-2-enamide;ethane
SMILESCC.CCCN(C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC)CCC
InChIInChI=1S/C26H31ClFN5O2.C2H6/c1-4-11-33(12-5-2)13-7-8-25(34)32-23-15-19-22(16-24(23)35-6-3)29-17-30-26(19)31-18-9-10-21(28)20(27)14-18;1-2/h7-10,14-17H,4-6,11-13H2,1-3H3,(H,32,34)(H,29,30,31);1-2H3/b8-7+;
InChIKeySFJQXBCIIWFLCA-USRGLUTNSA-N
MW530.09 g/mol
LogP7.21
Rot. Bonds12

About (E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(dipropylamino)but-2-enamide;ethane

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(dipropylamino)but-2-enamide;ethane (PubChem CID 142934033) has the molecular formula C28H37ClFN5O2 and a molecular weight of 530.09 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(dipropylamino)but-2-enamide;ethane.

Molecular Properties

Compound Name(E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(dipropylamino)but-2-enamide;ethane
PubChem CID142934033
Molecular FormulaC28H37ClFN5O2
Molecular Weight530.09 g/mol
Exact Mass529.26
IUPAC Name(E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(dipropylamino)but-2-enamide;ethane
SMILESCC.CCCN(C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC)CCC
InChIInChI=1S/C26H31ClFN5O2.C2H6/c1-4-11-33(12-5-2)13-7-8-25(34)32-23-15-19-22(16-24(23)35-6-3)29-17-30-26(19)31-18-9-10-21(28)20(27)14-18;1-2/h7-10,14-17H,4-6,11-13H2,1-3H3,(H,32,34)(H,29,30,31);1-2H3/b8-7+;
InChIKeySFJQXBCIIWFLCA-USRGLUTNSA-N
XLogP7.21
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.09
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-prop-2-ynoxyquinazolin-6-yl]-4-(diethylamino)but-2-enamide
CID 167438277
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[4-hydroxybutyl(methyl)amino]but-2-enamide
CID 148753517
(E)-4-[bis(2-methoxyethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]but-2-enamide
CID 10289727
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(cyclopropylamino)but-2-enamide
CID 122191948
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 130205525
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[cyclopropylmethyl(methyl)amino]but-2-enamide
CID 23159391
4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]but-2-enamide
CID 123285497
N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-6-piperidin-1-ylhex-2-enamide
CID 73027065
4-amino-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 141288413
2-[[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-(2-hydroxy-2-methylpropyl)amino]acetic acid
CID 18765557
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide
CID 58085949
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-cyclopropylpropoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 23159418

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(dipropylamino)but-2-enamide;ethane?
The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(dipropylamino)but-2-enamide;ethane (CID 142934033) is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(dipropylamino)but-2-enamide;ethane.
What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(dipropylamino)but-2-enamide;ethane?
The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(dipropylamino)but-2-enamide;ethane is CC.CCCN(C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC)CCC.
What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(dipropylamino)but-2-enamide;ethane?
The InChIKey is SFJQXBCIIWFLCA-USRGLUTNSA-N. The full InChI is InChI=1S/C26H31ClFN5O2.C2H6/c1-4-11-33(12-5-2)13-7-8-25(34)32-23-15-19-22(16-24(23)35-6-3)29-17-30-26(19)31-18-9-10-21(28)20(27)14-18;1-2/h7-10,14-17H,4-6,11-13H2,1-3H3,(H,32,34)(H,29,30,31);1-2H3/b8-7+;.
What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(dipropylamino)but-2-enamide;ethane?
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(dipropylamino)but-2-enamide;ethane has a molecular weight of 530.09 g/mol, XLogP of 7.21, 12 rotatable bonds, 2 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-ethoxyquinazolin-6-yl]-4-(dipropylamino)but-2-enamide;ethane is sourced from PubChem (CID 142934033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).