N-(3-ethynylphenyl)-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine

C23H26N4O3S — CID 5329489

IUPACN-(3-ethynylphenyl)-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3ccc(OCCCCNCCS(C)(=O)=O)cc23)c1
InChIInChI=1S/C23H26N4O3S/c1-3-18-7-6-8-19(15-18)27-23-21-16-20(9-10-22(21)25-17-26-23)30-13-5-4-11-24-12-14-31(2,28)29/h1,6-10,15-17,24H,4-5,11-14H2,2H3,(H,25,26,27)
InChIKeyWLLKPDBSPXZCTG-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.15
Rot. Bonds11

About N-(3-ethynylphenyl)-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine

N-(3-ethynylphenyl)-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine (PubChem CID 5329489) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine
PubChem CID5329489
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC NameN-(3-ethynylphenyl)-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3ccc(OCCCCNCCS(C)(=O)=O)cc23)c1
InChIInChI=1S/C23H26N4O3S/c1-3-18-7-6-8-19(15-18)27-23-21-16-20(9-10-22(21)25-17-26-23)30-13-5-4-11-24-12-14-31(2,28)29/h1,6-10,15-17,24H,4-5,11-14H2,2H3,(H,25,26,27)
InChIKeyWLLKPDBSPXZCTG-UHFFFAOYSA-N
XLogP3.15
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine?
The IUPAC name of N-(3-ethynylphenyl)-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine (CID 5329489) is N-(3-ethynylphenyl)-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine.
What is the SMILES notation for N-(3-ethynylphenyl)-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine?
The canonical SMILES for N-(3-ethynylphenyl)-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine is C#Cc1cccc(Nc2ncnc3ccc(OCCCCNCCS(C)(=O)=O)cc23)c1.
What is the InChIKey of N-(3-ethynylphenyl)-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine?
The InChIKey is WLLKPDBSPXZCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-3-18-7-6-8-19(15-18)27-23-21-16-20(9-10-22(21)25-17-26-23)30-13-5-4-11-24-12-14-31(2,28)29/h1,6-10,15-17,24H,4-5,11-14H2,2H3,(H,25,26,27).
What are the key properties of N-(3-ethynylphenyl)-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine?
N-(3-ethynylphenyl)-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine has a molecular weight of 438.55 g/mol, XLogP of 3.15, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine is sourced from PubChem (CID 5329489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).