(E)-N-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide

C27H29N5O2 — CID 71543353

IUPAC(E)-N-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
SMILESC#Cc1cccc(Nc2ncnc3cc(OCC)c(NC(=O)/C=C/CN4CCCCC4)cc23)c1
InChIInChI=1S/C27H29N5O2/c1-3-20-10-8-11-21(16-20)30-27-22-17-24(25(34-4-2)18-23(22)28-19-29-27)31-26(33)12-9-15-32-13-6-5-7-14-32/h1,8-12,16-19H,4-7,13-15H2,2H3,(H,31,33)(H,28,29,30)/b12-9+
InChIKeyIMLBZWHQWRDARS-FMIVXFBMSA-N
MW455.56 g/mol
LogP4.73
Rot. Bonds8

About (E)-N-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide

(E)-N-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide (PubChem CID 71543353) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is (E)-N-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
PubChem CID71543353
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name(E)-N-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
SMILESC#Cc1cccc(Nc2ncnc3cc(OCC)c(NC(=O)/C=C/CN4CCCCC4)cc23)c1
InChIInChI=1S/C27H29N5O2/c1-3-20-10-8-11-21(16-20)30-27-22-17-24(25(34-4-2)18-23(22)28-19-29-27)31-26(33)12-9-15-32-13-6-5-7-14-32/h1,8-12,16-19H,4-7,13-15H2,2H3,(H,31,33)(H,28,29,30)/b12-9+
InChIKeyIMLBZWHQWRDARS-FMIVXFBMSA-N
XLogP4.73
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
The IUPAC name of (E)-N-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide (CID 71543353) is (E)-N-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide.
What is the SMILES notation for (E)-N-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
The canonical SMILES for (E)-N-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide is C#Cc1cccc(Nc2ncnc3cc(OCC)c(NC(=O)/C=C/CN4CCCCC4)cc23)c1.
What is the InChIKey of (E)-N-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
The InChIKey is IMLBZWHQWRDARS-FMIVXFBMSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-3-20-10-8-11-21(16-20)30-27-22-17-24(25(34-4-2)18-23(22)28-19-29-27)31-26(33)12-9-15-32-13-6-5-7-14-32/h1,8-12,16-19H,4-7,13-15H2,2H3,(H,31,33)(H,28,29,30)/b12-9+.
What are the key properties of (E)-N-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
(E)-N-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide has a molecular weight of 455.56 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide is sourced from PubChem (CID 71543353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).