7-ethoxy-N-(3-ethynylphenyl)-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine

C24H26N4O4S — CID 58896641

IUPAC7-ethoxy-N-(3-ethynylphenyl)-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3cc(OCC)c(OC4CCN(S(C)(=O)=O)CC4)cc23)c1
InChIInChI=1S/C24H26N4O4S/c1-4-17-7-6-8-18(13-17)27-24-20-14-23(22(31-5-2)15-21(20)25-16-26-24)32-19-9-11-28(12-10-19)33(3,29)30/h1,6-8,13-16,19H,5,9-12H2,2-3H3,(H,25,26,27)
InChIKeyAYWPNYSXMRFDMP-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.56
Rot. Bonds7

About 7-ethoxy-N-(3-ethynylphenyl)-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine

7-ethoxy-N-(3-ethynylphenyl)-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine (PubChem CID 58896641) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is 7-ethoxy-N-(3-ethynylphenyl)-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine.

Molecular Properties

Compound Name7-ethoxy-N-(3-ethynylphenyl)-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine
PubChem CID58896641
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC Name7-ethoxy-N-(3-ethynylphenyl)-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3cc(OCC)c(OC4CCN(S(C)(=O)=O)CC4)cc23)c1
InChIInChI=1S/C24H26N4O4S/c1-4-17-7-6-8-18(13-17)27-24-20-14-23(22(31-5-2)15-21(20)25-16-26-24)32-19-9-11-28(12-10-19)33(3,29)30/h1,6-8,13-16,19H,5,9-12H2,2-3H3,(H,25,26,27)
InChIKeyAYWPNYSXMRFDMP-UHFFFAOYSA-N
XLogP3.56
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-N-(3-ethynylphenyl)-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine?
The IUPAC name of 7-ethoxy-N-(3-ethynylphenyl)-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine (CID 58896641) is 7-ethoxy-N-(3-ethynylphenyl)-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine.
What is the SMILES notation for 7-ethoxy-N-(3-ethynylphenyl)-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine?
The canonical SMILES for 7-ethoxy-N-(3-ethynylphenyl)-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine is C#Cc1cccc(Nc2ncnc3cc(OCC)c(OC4CCN(S(C)(=O)=O)CC4)cc23)c1.
What is the InChIKey of 7-ethoxy-N-(3-ethynylphenyl)-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine?
The InChIKey is AYWPNYSXMRFDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-4-17-7-6-8-18(13-17)27-24-20-14-23(22(31-5-2)15-21(20)25-16-26-24)32-19-9-11-28(12-10-19)33(3,29)30/h1,6-8,13-16,19H,5,9-12H2,2-3H3,(H,25,26,27).
What are the key properties of 7-ethoxy-N-(3-ethynylphenyl)-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine?
7-ethoxy-N-(3-ethynylphenyl)-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine has a molecular weight of 466.56 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-N-(3-ethynylphenyl)-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine is sourced from PubChem (CID 58896641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).