(E)-5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid

C19H14ClFN4O3 — CID 18176225

IUPAC(E)-5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid
SMILESO=C(O)C/C=C/C(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C19H14ClFN4O3/c20-14-9-12(4-6-15(14)21)25-19-13-8-11(5-7-16(13)22-10-23-19)24-17(26)2-1-3-18(27)28/h1-2,4-10H,3H2,(H,24,26)(H,27,28)(H,22,23,25)/b2-1+
InChIKeyKSFABYSSOCHOHS-OWOJBTEDSA-N
MW400.80 g/mol
LogP4.14
Rot. Bonds6

About (E)-5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid

(E)-5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid (PubChem CID 18176225) has the molecular formula C19H14ClFN4O3 and a molecular weight of 400.80 g/mol. Its IUPAC name is (E)-5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid.

Molecular Properties

Compound Name(E)-5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid
PubChem CID18176225
Molecular FormulaC19H14ClFN4O3
Molecular Weight400.80 g/mol
Exact Mass400.07
IUPAC Name(E)-5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid
SMILESO=C(O)C/C=C/C(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C19H14ClFN4O3/c20-14-9-12(4-6-15(14)21)25-19-13-8-11(5-7-16(13)22-10-23-19)24-17(26)2-1-3-18(27)28/h1-2,4-10H,3H2,(H,24,26)(H,27,28)(H,22,23,25)/b2-1+
InChIKeyKSFABYSSOCHOHS-OWOJBTEDSA-N
XLogP4.14
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.80
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid
CID 57177273
[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]urea
CID 127048977
N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 68564223
N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide
CID 54292327
4-amino-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 141288413
(E)-3-chloro-N-[4-[4-(4-chlorobenzoyl)anilino]quinazolin-6-yl]prop-2-enamide
CID 18535813
(E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide
CID 69317465
N-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-ynyl]-4-(dimethylamino)but-2-enamide
CID 78110585
(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 24740099
4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine;hydrochloride
CID 21217673
(E)-N-[4-(3-chloro-4-phenylsulfanylanilino)quinazolin-6-yl]but-2-enamide
CID 18535907
(E)-N-[4-(3-chloro-4-fluoroanilino)-5-methylquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 156889672

Frequently Asked Questions

What is the IUPAC name of (E)-5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid?
The IUPAC name of (E)-5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid (CID 18176225) is (E)-5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid.
What is the SMILES notation for (E)-5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid?
The canonical SMILES for (E)-5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid is O=C(O)C/C=C/C(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1.
What is the InChIKey of (E)-5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid?
The InChIKey is KSFABYSSOCHOHS-OWOJBTEDSA-N. The full InChI is InChI=1S/C19H14ClFN4O3/c20-14-9-12(4-6-15(14)21)25-19-13-8-11(5-7-16(13)22-10-23-19)24-17(26)2-1-3-18(27)28/h1-2,4-10H,3H2,(H,24,26)(H,27,28)(H,22,23,25)/b2-1+.
What are the key properties of (E)-5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid?
(E)-5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid has a molecular weight of 400.80 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid is sourced from PubChem (CID 18176225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).