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

C26H27N5O2 — CID 71549099

IUPAC(E)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(NC(=O)/C=C/CN4CCCCC4)cc23)c1
InChIInChI=1S/C26H27N5O2/c1-3-19-9-7-10-20(15-19)29-26-21-16-23(24(33-2)17-22(21)27-18-28-26)30-25(32)11-8-14-31-12-5-4-6-13-31/h1,7-11,15-18H,4-6,12-14H2,2H3,(H,30,32)(H,27,28,29)/b11-8+
InChIKeyNAVGIMRWOWYNEP-DHZHZOJOSA-N
MW441.54 g/mol
LogP4.34
Rot. Bonds7

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

(E)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide (PubChem CID 71549099) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is (E)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
PubChem CID71549099
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name(E)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(NC(=O)/C=C/CN4CCCCC4)cc23)c1
InChIInChI=1S/C26H27N5O2/c1-3-19-9-7-10-20(15-19)29-26-21-16-23(24(33-2)17-22(21)27-18-28-26)30-25(32)11-8-14-31-12-5-4-6-13-31/h1,7-11,15-18H,4-6,12-14H2,2H3,(H,30,32)(H,27,28,29)/b11-8+
InChIKeyNAVGIMRWOWYNEP-DHZHZOJOSA-N
XLogP4.34
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.34
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-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
The IUPAC name of (E)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide (CID 71549099) is (E)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
The canonical SMILES for (E)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide is C#Cc1cccc(Nc2ncnc3cc(OC)c(NC(=O)/C=C/CN4CCCCC4)cc23)c1.
What is the InChIKey of (E)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
The InChIKey is NAVGIMRWOWYNEP-DHZHZOJOSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-3-19-9-7-10-20(15-19)29-26-21-16-23(24(33-2)17-22(21)27-18-28-26)30-25(32)11-8-14-31-12-5-4-6-13-31/h1,7-11,15-18H,4-6,12-14H2,2H3,(H,30,32)(H,27,28,29)/b11-8+.
What are the key properties of (E)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
(E)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide has a molecular weight of 441.54 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide is sourced from PubChem (CID 71549099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).