(E)-N-[5-chloro-4-(4-phenoxyanilino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide

C28H28ClN5O2 — CID 156889668

IUPAC(E)-N-[5-chloro-4-(4-phenoxyanilino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide
SMILESCCN(CC)C/C=C/C(=O)Nc1ccc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2c1Cl
InChIInChI=1S/C28H28ClN5O2/c1-3-34(4-2)18-8-11-25(35)33-24-17-16-23-26(27(24)29)28(31-19-30-23)32-20-12-14-22(15-13-20)36-21-9-6-5-7-10-21/h5-17,19H,3-4,18H2,1-2H3,(H,33,35)(H,30,31,32)/b11-8+
InChIKeyOUIQDQPFFOVXAR-DHZHZOJOSA-N
MW502.02 g/mol
LogP6.66
Rot. Bonds10

About (E)-N-[5-chloro-4-(4-phenoxyanilino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide

(E)-N-[5-chloro-4-(4-phenoxyanilino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide (PubChem CID 156889668) has the molecular formula C28H28ClN5O2 and a molecular weight of 502.02 g/mol. Its IUPAC name is (E)-N-[5-chloro-4-(4-phenoxyanilino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-chloro-4-(4-phenoxyanilino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide
PubChem CID156889668
Molecular FormulaC28H28ClN5O2
Molecular Weight502.02 g/mol
Exact Mass501.19
IUPAC Name(E)-N-[5-chloro-4-(4-phenoxyanilino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide
SMILESCCN(CC)C/C=C/C(=O)Nc1ccc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2c1Cl
InChIInChI=1S/C28H28ClN5O2/c1-3-34(4-2)18-8-11-25(35)33-24-17-16-23-26(27(24)29)28(31-19-30-23)32-20-12-14-22(15-13-20)36-21-9-6-5-7-10-21/h5-17,19H,3-4,18H2,1-2H3,(H,33,35)(H,30,31,32)/b11-8+
InChIKeyOUIQDQPFFOVXAR-DHZHZOJOSA-N
XLogP6.66
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.02
LogP ≤ 56.66
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-chloro-4-(4-phenoxyanilino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide?
The IUPAC name of (E)-N-[5-chloro-4-(4-phenoxyanilino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide (CID 156889668) is (E)-N-[5-chloro-4-(4-phenoxyanilino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[5-chloro-4-(4-phenoxyanilino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[5-chloro-4-(4-phenoxyanilino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide is CCN(CC)C/C=C/C(=O)Nc1ccc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2c1Cl.
What is the InChIKey of (E)-N-[5-chloro-4-(4-phenoxyanilino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide?
The InChIKey is OUIQDQPFFOVXAR-DHZHZOJOSA-N. The full InChI is InChI=1S/C28H28ClN5O2/c1-3-34(4-2)18-8-11-25(35)33-24-17-16-23-26(27(24)29)28(31-19-30-23)32-20-12-14-22(15-13-20)36-21-9-6-5-7-10-21/h5-17,19H,3-4,18H2,1-2H3,(H,33,35)(H,30,31,32)/b11-8+.
What are the key properties of (E)-N-[5-chloro-4-(4-phenoxyanilino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide?
(E)-N-[5-chloro-4-(4-phenoxyanilino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide has a molecular weight of 502.02 g/mol, XLogP of 6.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-chloro-4-(4-phenoxyanilino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide is sourced from PubChem (CID 156889668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).